GENERAL INFO
Title:
000111326
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88534
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 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:
-618.419395032
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2255
-0.3434
-0.0359
0.4124
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.3735
-88.2724
-94.9788
-3.0984
-3.5267
-2.7465
JOB
|
Energies
Energy
Value
Units
SCF Done:
-618.419387680
Eh
Zero-point correction
0.268389
Eh
Thermal correction to Energy
0.281603
Eh
Thermal correction to Enthalpy
0.282547
Eh
Thermal correction to Gibbs Free Energy
0.226826
Eh
Sum of electronic and zero-point Energies
-618.150999
Eh
Sum of electronic and thermal Energies
-618.137785
Eh
Sum of electronic and thermal Enthalpies
-618.136840
Eh
Sum of electronic and thermal Free Energies
-618.192561
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.0444
39.8052
51.3017
104.7119
115.1877
164.4244
212.0877
239.9399
310.5393
328.2347
402.5149
405.3217
407.2218
456.7022
514.3282
538.1163
608.1673
615.7509
617.3432
641.8215
704.9864
706.6497
727.0792
762.2694
774.5849
799.1516
851.4975
856.7161
870.8468
906.6829
917.4686
927.7587
937.5762
967.0235
976.2383
978.7541
985.5358
990.0471
992.7027
994.2313
995.8745
1027.8770
1030.1365
1053.4074
1058.7163
1096.3465
1098.0351
1171.1139
1171.5172
1183.7711
1188.1702
1189.2506
1197.0393
1212.3729
1222.9773
1223.7035
1234.1403
1240.1562
1297.6980
1312.3826
1328.4882
1353.6832
1376.3887
1387.7908
1433.2853
1443.3585
1463.3338
1474.3700
1484.8938
1485.3937
1587.5379
1590.8481
1613.1621
1613.8463
2975.5763
3010.3209
3015.7559
3019.0779
3079.8972
3097.9876
3112.8650
3113.8028
3118.0013
3123.5145
3130.6892
3136.1544
3141.4352
3144.4540
3160.8758
3161.2179
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2169
0.3503
0.0174
0.4123
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.3122
-88.7292
-94.6146
3.3531
3.3780
-3.0652
Report data
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