GENERAL INFO
Title:
000066090
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39666
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 12 O 1
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:
-462.820999782
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3101
0.9944
0.4042
1.6937
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.2145
-66.1951
-61.7799
2.7679
-0.0719
3.0834
JOB
|
Energies
Energy
Value
Units
SCF Done:
-462.820999799
Eh
Zero-point correction
0.191527
Eh
Thermal correction to Energy
0.201714
Eh
Thermal correction to Enthalpy
0.202658
Eh
Thermal correction to Gibbs Free Energy
0.155216
Eh
Sum of electronic and zero-point Energies
-462.629473
Eh
Sum of electronic and thermal Energies
-462.619286
Eh
Sum of electronic and thermal Enthalpies
-462.618342
Eh
Sum of electronic and thermal Free Energies
-462.665784
Eh
IR spectrum
Selected frequency:
.... select ....
Base
42.5275
61.7222
102.5372
187.4862
205.2411
289.4170
313.8442
333.0193
366.9381
404.1539
472.7288
541.1396
615.2068
620.8092
706.2270
751.6438
768.3159
808.6661
826.5652
848.4001
854.4203
908.8839
923.2886
941.4784
973.6371
977.9449
989.2101
995.9189
1025.5222
1038.6525
1059.0959
1074.5485
1101.2989
1116.7682
1160.1228
1171.6278
1183.1324
1198.4893
1208.9849
1249.0432
1283.6276
1304.6531
1332.3952
1385.8373
1406.6253
1440.3804
1446.0394
1473.7634
1479.8805
1593.3582
1611.5785
2935.8085
3093.3330
3103.5009
3114.2860
3123.9463
3128.6768
3136.4016
3147.4375
3163.0410
3190.7875
3210.2254
3546.2463
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3334
-0.9603
0.4102
1.6936
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.0718
-66.1188
-61.7499
2.6991
0.1133
-3.0120
Report data
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