GENERAL INFO
Title:
t10_nap
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8613
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Kuniyil, Rositha
Formula:
C 64 H 52 O 3 P 2 Pd 1
Calculation type:
Geometry optimization Minimum
Method(s):
RB97D - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3504.75494032
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.3197
22.5996
3.3532
23.7049
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-406.7354
-465.7308
-372.7422
31.7014
5.1212
-33.1046
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3504.75494032
Eh
Zero-point correction
0.955155
Eh
Thermal correction to Energy
1.017178
Eh
Thermal correction to Enthalpy
1.018122
Eh
Thermal correction to Gibbs Free Energy
0.856530
Eh
Sum of electronic and zero-point Energies
-3503.799785
Eh
Sum of electronic and thermal Energies
-3503.737763
Eh
Sum of electronic and thermal Enthalpies
-3503.736819
Eh
Sum of electronic and thermal Free Energies
-3503.898410
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.0506
19.8198
21.0643
25.9955
29.2231
33.1301
35.9949
36.9760
40.2971
45.0735
45.7635
50.9190
53.5733
54.9091
60.9816
64.0554
67.2217
69.2252
72.0940
76.3984
78.7526
90.0505
94.1424
96.9221
102.1195
109.0836
114.2595
116.6579
124.3441
127.7031
133.0347
137.2132
144.7958
147.8410
157.4029
172.3001
182.3412
183.0648
185.1748
187.7343
196.4539
199.1839
205.4283
214.9067
221.1592
223.0873
229.5243
236.6871
237.1868
248.8296
252.1903
258.9840
261.4934
264.8976
267.6747
282.9743
298.3499
299.5101
308.1398
337.6582
349.3207
362.7338
367.1455
371.1599
391.9971
395.7389
399.2921
401.4132
405.1437
407.4564
409.0367
413.7074
416.9143
419.9228
424.9244
426.3695
431.2730
444.1581
448.9315
452.4256
466.6817
468.2158
472.0129
472.8212
481.2093
486.5843
495.6760
502.5689
509.7769
512.8702
514.4828
519.9191
520.5157
521.6614
526.6943
540.6250
543.8433
561.5289
581.9689
586.9932
598.5765
609.2299
613.5525
614.1431
614.3559
615.9420
622.7539
636.0769
649.9551
657.3737
660.9665
670.3067
672.0267
687.2866
687.6787
688.0260
689.2788
691.3102
695.4800
697.8839
699.7218
701.6666
711.4296
727.3203
736.3789
737.3826
738.2690
738.8577
740.3829
740.7552
741.1399
747.0690
752.2477
753.4602
754.3671
756.9961
767.0981
790.2044
791.8816
795.5444
806.2347
814.9030
835.6164
837.3467
837.8846
839.5797
843.7330
850.2453
851.0591
851.2433
856.7116
860.8213
868.3509
873.1356
886.1022
888.8235
906.6918
910.9013
915.7199
916.3440
919.5636
921.1587
926.1876
929.3668
932.6260
935.4873
939.2744
942.0142
950.0008
952.7546
954.1000
959.3341
959.6793
960.9067
963.3601
964.5232
967.9329
971.0839
974.9150
975.3232
975.9130
976.1686
982.9812
983.7647
984.1306
985.4942
985.8716
995.2044
996.8631
1010.4281
1014.0777
1015.0193
1019.4223
1020.8769
1021.0873
1021.4340
1021.9299
1023.1170
1027.0723
1034.1911
1054.2980
1061.3136
1074.2196
1076.1447
1078.1942
1079.1527
1083.6392
1088.2145
1090.8522
1091.5155
1094.0464
1096.0715
1110.2449
1116.9440
1118.6729
1123.1648
1136.6287
1137.3635
1141.1366
1141.2805
1142.3508
1143.1900
1145.0341
1146.9853
1157.2418
1170.4919
1174.5133
1180.9638
1185.4531
1188.2083
1191.4582
1201.1154
1206.7059
1209.7973
1219.5677
1235.5691
1238.1027
1255.3727
1258.6611
1260.3792
1263.8630
1272.8542
1276.4848
1288.8823
1307.4077
1310.7508
1312.5386
1315.8591
1319.0443
1320.4279
1326.5921
1327.4877
1339.1668
1342.3655
1343.5598
1346.6551
1346.9148
1348.7649
1360.0884
1378.6911
1389.2032
1392.5025
1394.8840
1405.0079
1422.3337
1432.1675
1433.3993
1435.2029
1437.2848
1438.4905
1440.2146
1441.0480
1443.1370
1455.6170
1460.6115
1465.8611
1472.3100
1474.5422
1480.9134
1486.7785
1488.3743
1491.0648
1492.3677
1494.3411
1507.5098
1517.7256
1534.7401
1555.6080
1557.7835
1570.4345
1575.5390
1578.3292
1580.3159
1580.7513
1581.2693
1582.5091
1584.1924
1591.2296
1592.4274
1592.9083
1593.3349
1593.9864
1594.2080
1595.0310
1602.4086
1610.9471
1626.1184
1629.5955
2862.2610
2994.6977
3063.7027
3078.1231
3105.4144
3107.3507
3115.1009
3115.3227
3118.4427
3118.6861
3119.4909
3119.5709
3123.9887
3125.0708
3125.2171
3127.4114
3129.1644
3129.5934
3131.6001
3131.7304
3132.3751
3132.7543
3133.9097
3134.6772
3136.3905
3136.7974
3137.9246
3140.7458
3141.0090
3141.3005
3141.8851
3144.0827
3144.7330
3145.3727
3145.6493
3145.6851
3146.1949
3147.9444
3152.9585
3153.3729
3154.2901
3155.0200
3156.6453
3158.1107
3159.0513
3162.3366
3164.4271
3166.3010
3166.6042
3168.1077
3174.8770
3245.7362
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.3197
22.5996
3.3532
23.7049
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-406.7356
-465.7310
-372.7423
31.7014
5.1212
-33.1045
Report data
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