GENERAL INFO
Title:
/Copper IInt2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/943
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C 36 H 46 Cu 1 N 2 O 2
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:
1 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
Benzene
Eps= 2.270600
Eps(inf)= 2.253301
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1854.90338663
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6678
0.6353
-0.3564
1.8199
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-205.3840
-203.9797
-217.7650
-8.1354
2.7809
0.7014
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1854.90338663
Eh
Zero-point correction
0.730575
Eh
Thermal correction to Energy
0.773806
Eh
Thermal correction to Enthalpy
0.774750
Eh
Thermal correction to Gibbs Free Energy
0.654019
Eh
Sum of electronic and zero-point Energies
-1854.172812
Eh
Sum of electronic and thermal Energies
-1854.129581
Eh
Sum of electronic and thermal Enthalpies
-1854.128636
Eh
Sum of electronic and thermal Free Energies
-1854.249368
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-21.1137
25.0802
28.8134
33.5667
36.1063
41.1204
42.0143
44.5560
50.0622
55.6475
57.4196
63.2819
72.8117
76.2580
77.8333
83.7199
92.8766
98.6331
103.2209
109.1692
128.5448
129.0992
130.7856
130.8971
147.7901
158.4428
175.8750
179.9935
190.0380
216.7949
227.6310
228.8180
241.0543
244.9845
251.0414
252.9739
260.4290
268.8529
271.4525
271.6696
278.3328
284.3199
285.5068
290.7210
298.6658
302.3845
312.6854
321.0758
322.7989
326.6862
337.3267
353.8343
395.2466
399.0630
404.7066
415.4361
421.7689
430.3312
437.6321
443.3029
472.3745
472.9666
516.2628
517.9100
532.7731
541.5974
568.0944
574.9999
579.9064
607.5475
611.7975
624.7251
625.3874
627.0392
628.3977
656.0584
679.6139
692.2067
724.3561
729.3008
730.0837
738.5083
747.1140
754.4366
755.4043
793.2966
795.3583
796.6601
797.8081
803.9299
819.6871
861.0350
865.7287
874.4345
875.5037
892.4709
896.0796
907.6174
913.7648
917.1711
918.2289
924.0257
928.5852
932.7284
938.6845
939.5095
944.8521
948.0445
949.9157
951.7662
956.1090
958.8223
960.1347
964.5471
969.1383
981.0056
988.8706
1019.6327
1041.3123
1043.6759
1061.8740
1065.1188
1065.6767
1076.2314
1079.7861
1094.5670
1096.2671
1098.9337
1100.6153
1108.3573
1119.5255
1127.6061
1141.6915
1144.1478
1153.1569
1155.9434
1159.7504
1162.3119
1165.9234
1170.4924
1178.5578
1181.8129
1190.5820
1194.4428
1211.1005
1234.2709
1251.0305
1251.6516
1252.6913
1258.7350
1301.1207
1305.7996
1310.1670
1311.8862
1313.3707
1314.2189
1315.2732
1320.2730
1323.2107
1335.5942
1344.4561
1347.3013
1356.4307
1378.5414
1381.6907
1382.9945
1385.4087
1387.4848
1388.2842
1389.4024
1401.7090
1405.0607
1406.4696
1410.3153
1415.4114
1441.4010
1457.6537
1459.1057
1462.2689
1463.0107
1464.7052
1465.7091
1466.5628
1466.9520
1468.0884
1469.9729
1470.2754
1471.9298
1473.3938
1474.7661
1476.5425
1480.2463
1482.4459
1486.4737
1486.9481
1487.5692
1489.3880
1491.0605
1493.2854
1495.1506
1497.5299
1549.7559
1575.8338
1584.6629
1596.5066
1597.2056
1597.8535
1599.7955
1766.1507
2948.5897
2952.8456
2954.8458
2960.4655
2963.0456
2963.0889
2963.3654
2964.6656
2989.4617
2997.6953
3001.5346
3002.9441
3010.6091
3010.7293
3031.5811
3042.8021
3043.0294
3044.2090
3045.6859
3047.8065
3049.4957
3049.6832
3050.6964
3051.0688
3052.2279
3052.2614
3053.1096
3056.3296
3057.3437
3065.1352
3073.9505
3084.5341
3117.9685
3124.7130
3125.5650
3127.3527
3143.3504
3143.4577
3144.8336
3149.4818
3150.6857
3154.0672
3164.9791
3174.7532
3237.6048
3256.5302
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7756
0.6268
-0.6806
2.0022
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-204.8063
-204.7520
-218.4064
-8.5426
4.9486
0.8471
Report data
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