GENERAL INFO
Title:
000105092
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86883
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 12
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-768.298772263
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0080
-0.5430
0.0002
0.5431
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.4204
-97.6665
-124.2517
0.8719
0.0048
-0.0048
JOB
|
Energies
Energy
Value
Units
SCF Done:
-768.298771920
Eh
Zero-point correction
0.249211
Eh
Thermal correction to Energy
0.261601
Eh
Thermal correction to Enthalpy
0.262545
Eh
Thermal correction to Gibbs Free Energy
0.211065
Eh
Sum of electronic and zero-point Energies
-768.049561
Eh
Sum of electronic and thermal Energies
-768.037171
Eh
Sum of electronic and thermal Enthalpies
-768.036227
Eh
Sum of electronic and thermal Free Energies
-768.087707
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.6222
66.9685
142.4531
181.4086
198.0266
209.5859
269.6420
287.2467
291.2944
348.1818
388.7115
417.7570
449.7591
466.5422
507.7064
518.4066
525.6678
547.2722
558.5856
584.5422
600.0921
615.2451
654.1449
654.2520
690.3323
716.1770
728.7518
755.9044
758.1775
774.7813
791.0475
812.3858
833.2440
844.2577
844.3285
887.3912
901.0877
907.5614
917.9572
937.1529
956.8545
968.9073
982.4095
986.1657
993.8786
1023.3108
1031.7834
1049.6994
1066.6812
1106.5245
1130.6650
1159.3820
1178.6085
1185.4619
1195.0182
1219.6086
1235.0676
1261.0902
1281.5086
1297.2876
1322.4264
1334.5231
1380.3717
1387.3591
1398.6113
1420.4529
1433.5576
1448.1665
1467.6182
1473.5568
1482.5029
1504.1548
1549.3509
1575.6518
1603.3732
1618.0381
1624.8029
1637.3715
3116.6958
3120.0720
3121.1970
3122.2165
3132.8878
3134.5581
3143.1108
3154.7796
3157.2987
3180.6275
3215.7175
3235.9437
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0075
0.5430
-0.0002
0.5431
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.4188
-97.6641
-124.2517
-0.8779
-0.0048
-0.0048
Report data
This HTML file