GENERAL INFO
Title:
/Geometry_benchmark Pc-M06-2X
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/5163
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Escayola, Silvia
Formula:
C32H16N8Zn
Calculation type:
Geometry optimization Minimum
Method(s):
RM062X
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:
-3446.56675812
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
-207.9495
-207.9495
-246.7619
0.0000
0.0000
0.0000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3446.56681504
Eh
Zero-point correction
0.417279
Eh
Thermal correction to Energy
0.444981
Eh
Thermal correction to Enthalpy
0.445926
Eh
Thermal correction to Gibbs Free Energy
0.361913
Eh
Sum of electronic and zero-point Energies
-3446.149536
Eh
Sum of electronic and thermal Energies
-3446.121834
Eh
Sum of electronic and thermal Enthalpies
-3446.120889
Eh
Sum of electronic and thermal Free Energies
-3446.204902
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.5882
28.4146
59.4344
59.4344
65.5604
112.1021
114.8300
119.6420
119.6420
125.6363
127.0110
127.0110
134.8466
167.5168
210.0219
227.4638
231.2633
238.5668
238.5668
249.3492
253.4717
256.9685
256.9685
262.6357
295.2786
295.2786
311.7461
311.7461
360.4198
436.7489
437.0253
437.0253
450.7079
452.7935
488.9311
510.3813
510.3813
517.3975
517.3975
542.0927
565.2427
586.1123
586.1123
589.3605
605.5349
625.1413
652.2291
652.8762
652.8762
674.5672
674.5672
694.9797
699.4898
721.3812
728.8211
755.6717
755.6717
766.0933
770.7549
770.7549
773.4665
801.0138
806.3034
811.0706
811.0706
819.4251
822.9220
825.2945
826.5642
826.5642
826.6058
826.6058
865.1392
865.4743
898.7615
898.7615
918.5200
918.8386
918.8386
919.0186
963.1737
1000.1315
1000.5124
1000.5124
1000.8883
1030.5789
1030.7764
1030.7764
1030.9486
1036.4412
1036.4412
1042.7056
1043.6183
1049.3685
1049.3685
1066.3536
1102.4834
1102.4834
1120.2094
1146.5815
1149.7172
1149.7172
1162.9329
1165.2703
1185.5844
1185.5844
1189.8262
1190.1340
1224.5158
1225.8254
1225.8254
1227.7824
1259.9999
1311.2385
1311.2385
1327.8603
1339.5755
1362.2841
1362.2841
1365.4023
1372.0253
1372.9501
1385.8235
1385.8235
1450.6986
1450.6986
1456.4204
1477.2266
1492.3490
1502.7496
1508.4080
1508.4080
1516.7422
1528.5533
1529.3684
1529.3684
1530.1932
1552.5089
1552.5089
1568.2849
1599.4186
1655.8798
1656.5903
1656.5903
1658.7164
1682.2722
1683.7648
1683.7648
1685.2771
3205.4463
3205.4463
3205.4492
3205.4572
3217.3928
3217.3939
3217.3939
3217.4016
3227.7716
3227.7932
3227.7932
3227.8100
3232.1373
3232.1373
3232.1502
3232.2327
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
-207.9512
-207.9512
-246.7628
0.0000
0.0000
0.0000
Report data
This HTML file