GENERAL INFO
Title:
000124239
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90916
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 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:
-844.442434753
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7154
0.6074
-0.0001
0.9385
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.4360
-103.9583
-135.1439
-1.0317
0.0002
0.0001
JOB
|
Energies
Energy
Value
Units
SCF Done:
-844.442429602
Eh
Zero-point correction
0.262301
Eh
Thermal correction to Energy
0.276205
Eh
Thermal correction to Enthalpy
0.277150
Eh
Thermal correction to Gibbs Free Energy
0.222327
Eh
Sum of electronic and zero-point Energies
-844.180128
Eh
Sum of electronic and thermal Energies
-844.166224
Eh
Sum of electronic and thermal Enthalpies
-844.165280
Eh
Sum of electronic and thermal Free Energies
-844.220102
Eh
IR spectrum
Selected frequency:
.... select ....
Base
64.5377
94.0001
109.9666
159.4297
207.8180
228.3060
256.6565
292.6778
324.8656
335.9787
354.6876
385.9665
405.5403
438.1965
441.5410
470.3059
484.7191
531.0892
543.0909
562.0402
566.2973
592.0258
619.9033
629.1695
639.9097
652.3407
692.2234
716.5045
732.2287
749.1057
767.6096
769.0529
770.0794
777.4294
820.7852
844.2859
858.2582
859.4941
899.6781
907.8927
924.1858
924.4017
943.8170
951.1756
958.2145
970.0670
987.0018
991.8497
1027.2683
1047.6108
1056.6877
1069.3519
1074.0667
1107.0059
1116.1372
1150.0016
1179.9756
1190.4594
1204.4392
1217.5939
1248.6361
1269.9031
1279.4177
1301.4543
1314.2826
1326.2369
1360.1381
1370.3113
1385.4724
1405.8092
1420.2736
1449.8042
1460.8482
1468.5324
1476.2878
1481.2127
1492.9512
1537.6700
1565.3711
1591.5750
1597.7486
1614.1665
1620.5856
1649.9822
3123.0585
3125.3504
3127.1275
3129.5133
3139.6389
3144.1355
3151.0212
3157.0022
3163.1369
3169.3856
3172.5969
3199.2712
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7164
0.6062
0.0001
0.9385
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.4732
-103.9551
-135.1438
1.0403
0.0003
-0.0001
Report data
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