GENERAL INFO
Title:
/CAM-B3LYP_optimizations ZnPorphyrin_(P)_CAM-B3LYP_cc-pvtz
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/5160
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Escayola, Silvia
Formula:
C20H12N4Zn
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:
-2767.78666621
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
-129.4941
-129.4941
-157.2261
0.0000
0.0000
-0.0000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2767.78666617
Eh
Zero-point correction
0.276395
Eh
Thermal correction to Energy
0.293712
Eh
Thermal correction to Enthalpy
0.294657
Eh
Thermal correction to Gibbs Free Energy
0.234196
Eh
Sum of electronic and zero-point Energies
-2767.510271
Eh
Sum of electronic and thermal Energies
-2767.492954
Eh
Sum of electronic and thermal Enthalpies
-2767.492009
Eh
Sum of electronic and thermal Free Energies
-2767.552471
Eh
IR spectrum
Selected frequency:
.... select ....
Base
56.5349
75.4816
75.6281
150.3030
150.3030
183.7733
197.9681
211.4042
214.4038
214.4039
222.5763
229.9817
229.9817
307.6190
358.2487
363.1132
363.1132
377.0633
398.0499
398.0499
421.4911
428.5495
456.4464
456.4464
502.0627
694.5276
699.2656
699.2656
714.8307
727.0249
738.1228
738.1228
740.4908
749.7493
760.4387
760.6939
760.6939
803.7152
813.3559
813.3559
814.4169
814.4169
822.0334
824.5552
849.3841
895.9328
902.4810
902.4810
911.5692
950.6824
955.4514
955.4514
958.9832
1008.0452
1008.0452
1037.3775
1037.7881
1038.7108
1052.6839
1052.6839
1081.8940
1081.8940
1090.0276
1092.5517
1095.6642
1193.6351
1197.1682
1197.1682
1218.6023
1228.5691
1236.3284
1236.3284
1336.2943
1336.2943
1375.6914
1398.8150
1413.0550
1418.3367
1434.0714
1444.3818
1444.3818
1493.1211
1493.1211
1506.6306
1540.3207
1566.2092
1575.6153
1575.6153
1611.1317
1611.1317
1622.6018
1631.8561
1679.7405
3203.1309
3203.1309
3203.1656
3203.3236
3240.5440
3240.7182
3240.7182
3240.8620
3259.8269
3259.9471
3259.9471
3260.1517
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
-129.4941
-129.4941
-157.2261
0.0000
0.0000
-0.0000
Report data
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