GENERAL INFO
Title:
small_basis_D-1_NiIPhen2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/13150
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Maseras, Feliu
Formula:
C30H24N4Ni
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1546.03055759
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0438
0.0170
0.0178
0.0502
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.6114
-165.8982
-206.7067
-1.4924
-0.8653
10.5092
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1546.03055759
Eh
Zero-point correction
0.469156
Eh
Thermal correction to Energy
0.497409
Eh
Thermal correction to Enthalpy
0.498354
Eh
Thermal correction to Gibbs Free Energy
0.409370
Eh
Sum of electronic and zero-point Energies
-1545.561402
Eh
Sum of electronic and thermal Energies
-1545.533148
Eh
Sum of electronic and thermal Enthalpies
-1545.532204
Eh
Sum of electronic and thermal Free Energies
-1545.621187
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.2365
30.5428
35.4114
44.6361
50.2303
63.2559
67.9080
68.9698
72.8003
88.0552
113.3589
126.2775
134.2654
140.0048
142.9525
162.7035
166.4420
177.8699
224.5022
227.3298
248.3027
253.6623
276.7019
324.2990
330.6246
338.4104
356.2365
416.9022
417.2400
424.3088
427.3613
429.5367
430.2823
443.7341
446.6013
474.5746
485.4941
534.4077
537.0649
576.9300
586.8573
619.8001
620.4069
625.6937
627.9847
639.0817
639.4643
656.7279
675.5321
685.7233
687.5530
705.7134
705.9943
708.9743
709.6689
717.4231
719.3938
729.6046
731.0207
770.5731
773.5554
775.4601
778.3812
818.7729
821.4915
841.3514
842.0199
843.0780
847.2346
919.9540
921.0553
922.4174
925.0476
949.7921
951.1099
965.1652
966.6320
967.0189
969.5016
970.9588
985.9623
991.0411
991.7379
991.9411
993.0524
1015.3548
1015.9375
1016.1001
1016.4883
1053.7675
1055.8410
1056.6193
1057.2520
1087.7242
1101.3764
1105.0079
1113.0605
1115.1198
1117.6677
1120.1065
1128.5732
1137.6332
1143.9233
1192.6145
1192.9385
1193.5727
1194.3435
1211.6823
1213.3401
1213.7896
1214.9744
1241.4234
1242.8068
1274.8554
1301.2343
1302.9376
1303.9124
1352.2820
1352.5025
1354.1867
1358.7791
1367.0833
1368.3154
1368.8707
1372.8022
1397.2124
1397.5752
1434.4888
1437.8045
1499.0390
1499.6094
1500.7198
1501.6214
1543.4122
1543.8910
1546.5141
1547.6127
1619.2898
1621.7683
1641.3211
1641.6685
1644.7212
1645.3619
1652.6335
1653.1028
1655.7601
1656.1826
3191.4832
3191.6650
3191.7079
3192.4296
3200.1330
3200.5389
3201.2633
3201.4293
3208.3740
3208.6908
3209.1712
3209.5992
3214.5789
3214.9233
3216.0485
3216.7144
3220.1095
3220.1691
3220.7441
3221.7164
3298.3709
3298.5236
3317.7762
3317.9311
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0438
0.0170
0.0178
0.0503
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.6114
-165.8982
-206.7067
-1.4924
-0.8654
10.5092
Report data
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