GENERAL INFO
Title:
000112975
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87819
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 16
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:
-770.717420366
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1853
0.7685
0.0135
0.7906
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.4714
-100.5198
-125.2770
0.6684
-0.0387
0.3178
JOB
|
Energies
Energy
Value
Units
SCF Done:
-770.717425825
Eh
Zero-point correction
0.291401
Eh
Thermal correction to Energy
0.307409
Eh
Thermal correction to Enthalpy
0.308354
Eh
Thermal correction to Gibbs Free Energy
0.248005
Eh
Sum of electronic and zero-point Energies
-770.426025
Eh
Sum of electronic and thermal Energies
-770.410016
Eh
Sum of electronic and thermal Enthalpies
-770.409072
Eh
Sum of electronic and thermal Free Energies
-770.469421
Eh
IR spectrum
Selected frequency:
.... select ....
Base
53.1411
58.0171
67.2076
96.2320
114.5752
117.6637
161.6990
188.8666
225.2195
269.4406
291.0764
305.6325
318.1245
338.1012
394.6729
413.2134
425.8056
432.4597
460.3353
473.6695
493.9640
551.0031
563.0714
573.6478
590.9642
599.2118
647.5555
691.6550
706.3063
722.6911
749.5924
781.2209
796.9125
806.9905
818.3262
820.8371
831.3750
851.8703
874.9913
880.1685
901.7386
915.5844
937.7050
944.1101
965.1035
974.1372
982.4684
986.4250
1007.1469
1028.1238
1048.1666
1048.3942
1105.9899
1147.9384
1164.3473
1185.5953
1192.0861
1200.9645
1227.2964
1238.2956
1249.8858
1283.3846
1287.9422
1303.2803
1315.4508
1379.8062
1386.9794
1396.2476
1397.8133
1414.3664
1419.5256
1429.7271
1442.7557
1451.7922
1467.5615
1469.1323
1474.4822
1475.9409
1491.7587
1517.0479
1549.1799
1566.0430
1604.2941
1624.3663
1630.3013
1643.7681
2971.6923
2974.6407
3047.7632
3051.9836
3083.0676
3083.3995
3113.0531
3113.4231
3114.1999
3115.1060
3116.9968
3130.7726
3138.3586
3139.0768
3141.2590
3143.2944
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1868
0.7682
0.0031
0.7906
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.4789
-100.6215
-125.2813
0.7017
0.0024
-0.0028
Report data
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