GENERAL INFO
Title:
DFT-Small-system-Full
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/26981
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fondevila, Adiran J. De Aguirre
Formula:
C43H29N5O4Ru
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2323.49509920
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5087
28.4230
14.4576
31.8927
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-194.3629
-575.8442
-971.2600
1780.2933
866.1506
-730.4599
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2323.49509920
Eh
Zero-point correction
0.609351
Eh
Thermal correction to Energy
0.652557
Eh
Thermal correction to Enthalpy
0.653502
Eh
Thermal correction to Gibbs Free Energy
0.530177
Eh
Sum of electronic and zero-point Energies
-2322.885748
Eh
Sum of electronic and thermal Energies
-2322.842542
Eh
Sum of electronic and thermal Enthalpies
-2322.841598
Eh
Sum of electronic and thermal Free Energies
-2322.964922
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.1821
19.1052
21.5047
27.0493
28.1837
30.9543
36.0410
39.3058
43.0965
46.5020
56.2079
57.0934
70.5840
79.6980
84.6101
93.2014
97.1062
107.5281
114.7169
123.0594
134.1512
146.1946
160.0117
160.8203
171.8195
179.5295
194.0869
197.2559
209.8231
217.3261
220.5791
245.2258
249.1708
252.5874
264.4580
272.3228
288.3336
290.3771
308.9523
313.3746
327.5241
343.5525
349.6023
383.1736
390.4712
392.8121
394.9326
396.1109
402.2038
402.4129
443.5343
450.4339
455.1452
458.8183
463.4363
474.5594
483.7887
491.9958
492.8203
494.2516
501.7073
507.1549
525.1666
532.1933
540.4607
568.1920
569.6064
577.8888
586.9963
629.5654
637.1507
638.3434
642.9604
643.3857
653.0090
660.8747
668.6305
669.7803
683.7959
684.8433
685.6701
691.8738
703.0893
721.9181
724.6093
728.7107
730.8320
737.4575
739.3437
746.9150
750.4236
752.5748
757.7833
763.1508
768.7635
786.6712
790.9913
802.4833
809.5028
810.0661
816.5978
819.9890
836.8438
837.7036
858.7954
864.2182
886.6772
892.9982
897.9560
899.2005
909.9668
919.4359
934.7058
935.6489
951.3673
953.8121
957.1299
958.0592
964.7395
967.7416
969.1859
974.7021
975.2996
975.3951
980.4983
987.0703
989.5763
991.7399
994.5878
998.0218
1002.7658
1022.4517
1027.5236
1038.7461
1052.8805
1055.0466
1062.0456
1067.5311
1067.7023
1073.2388
1073.7158
1080.4097
1083.7739
1091.8013
1095.2367
1120.0171
1128.6734
1128.7767
1134.5852
1139.2633
1141.1953
1143.2504
1153.9339
1162.8706
1174.1405
1181.9791
1190.3430
1201.9628
1203.7318
1208.7423
1235.3111
1240.4436
1244.7063
1279.7515
1282.6140
1291.1891
1293.6912
1296.0805
1304.4111
1313.4656
1317.4822
1327.5568
1343.2017
1349.2933
1353.9006
1358.5962
1361.2327
1379.9148
1384.9334
1401.4482
1404.9090
1409.4304
1420.1406
1425.4111
1445.1168
1447.1085
1449.1595
1452.5860
1459.0361
1474.6630
1480.2827
1482.1888
1485.1185
1498.5195
1504.9717
1511.2244
1528.1051
1546.6130
1550.1173
1550.3508
1567.3565
1567.9326
1581.5935
1590.3853
1591.7856
1592.8417
1596.1160
1598.9180
1604.0967
1604.9663
1624.1563
3118.6309
3120.1312
3123.1778
3124.9761
3127.3301
3133.9848
3136.0402
3140.4848
3147.1445
3147.8491
3149.8599
3152.4558
3156.3303
3159.3339
3159.8272
3162.3666
3162.8843
3163.9038
3164.6566
3165.1771
3172.6432
3175.2229
3175.5009
3178.6153
3183.9768
3189.3709
3192.9531
3195.6057
3198.0752
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5087
28.4230
14.4576
31.8927
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-194.3630
-575.8442
-971.2602
1780.2932
866.1509
-730.4599
Report data
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