GENERAL INFO
Title:
/CAM-B3LYP_optimizations ZnTetrabenzoporphyrin_(TBP)_CAM-B3LYP_cc-pvtz
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/5158
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Escayola, Silvia
Formula:
C36H20N4Zn
Calculation type:
Geometry optimization Minimum
Method(s):
RCAM-B3LYP
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
D4H
NOp
16
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3382.23136760
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0000
-0.0000
-0.0000
0.0000
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-209.0433
-209.0433
-252.9530
-0.0000
0.0000
0.0000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3382.23136763
Eh
Zero-point correction
0.466551
Eh
Thermal correction to Energy
0.494836
Eh
Thermal correction to Enthalpy
0.495780
Eh
Thermal correction to Gibbs Free Energy
0.410735
Eh
Sum of electronic and zero-point Energies
-3381.764816
Eh
Sum of electronic and thermal Energies
-3381.736532
Eh
Sum of electronic and thermal Enthalpies
-3381.735587
Eh
Sum of electronic and thermal Free Energies
-3381.820633
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.7286
37.3618
45.9198
64.7662
64.7662
114.9988
115.4884
119.7410
119.7410
123.2456
123.2456
128.3928
132.7284
140.0260
213.5780
220.0780
225.5566
225.5566
232.2936
250.4403
255.4338
255.4338
267.8142
280.1714
280.1714
282.2401
292.6383
292.6383
336.1544
434.4353
439.0204
439.0204
443.7705
451.8922
494.5062
504.8208
504.8208
510.9061
510.9061
533.8428
564.9299
579.3773
584.8744
584.8744
599.2500
605.2092
635.6045
645.8122
645.8123
651.5501
651.5501
682.3896
701.7227
720.2692
722.5397
736.4154
736.4154
743.4453
762.9983
762.9984
764.5251
788.5815
794.9621
795.0414
795.0414
795.0456
796.7648
802.9916
802.9916
815.2748
823.7926
823.7926
861.6022
876.0381
884.2765
886.8036
886.8036
889.6518
897.4277
901.3860
901.3860
905.1433
917.0766
917.0766
984.4510
984.8452
984.8452
985.2239
990.4895
1019.0529
1019.4098
1019.4098
1019.7598
1056.3066
1056.7518
1056.7518
1057.5729
1082.9514
1083.0412
1083.0412
1117.2864
1117.2864
1131.7825
1156.2225
1163.4280
1163.8341
1163.8341
1165.4354
1176.6690
1186.5100
1195.5078
1197.1063
1197.1063
1215.5880
1215.5880
1238.9179
1270.7687
1270.7687
1278.1695
1287.2490
1331.0299
1337.5800
1337.5800
1365.2841
1372.2738
1374.8506
1376.2816
1376.2816
1377.4535
1427.9922
1433.3837
1433.3837
1439.6731
1474.5680
1474.5680
1490.9646
1509.9453
1528.3196
1528.3196
1528.4682
1532.2549
1535.6969
1554.2616
1554.2616
1589.7542
1602.7839
1602.7839
1633.1463
1648.9211
1654.8899
1654.8899
1657.4527
1686.9361
1688.3249
1688.3249
1689.0760
1691.5079
3187.3386
3187.3577
3187.3577
3187.3945
3194.5404
3194.7253
3194.7253
3194.9264
3203.9515
3204.3584
3204.3584
3204.7883
3209.6153
3209.9681
3209.9681
3210.5396
3214.7871
3215.0055
3215.0055
3215.3914
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0000
-0.0000
-0.0000
0.0000
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-209.0433
-209.0433
-252.9530
0.0000
0.0000
0.0000
Report data
This HTML file