GENERAL INFO
Title:
000117238
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89668
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 14 O 2
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:
-539.146459381
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3769
4.4599
1.8868
5.0346
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-56.9354
-80.3009
-71.1536
8.9368
1.3239
-4.1893
JOB
|
Energies
Energy
Value
Units
SCF Done:
-539.146449298
Eh
Zero-point correction
0.216486
Eh
Thermal correction to Energy
0.229620
Eh
Thermal correction to Enthalpy
0.230565
Eh
Thermal correction to Gibbs Free Energy
0.174174
Eh
Sum of electronic and zero-point Energies
-538.929964
Eh
Sum of electronic and thermal Energies
-538.916829
Eh
Sum of electronic and thermal Enthalpies
-538.915885
Eh
Sum of electronic and thermal Free Energies
-538.972276
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.2125
29.6517
45.8817
82.0298
93.3110
133.5042
179.0337
243.1825
256.6179
260.2391
311.4958
356.4662
410.4412
420.3858
454.6653
498.9178
509.4010
542.3443
606.3772
697.4741
733.2838
779.4849
830.2767
871.4919
890.5265
906.6836
938.6405
963.5271
1018.6814
1060.0508
1065.1170
1072.5612
1084.7707
1100.5749
1135.4902
1163.1961
1169.4723
1207.4267
1218.1962
1249.8179
1252.3993
1272.5821
1316.9366
1321.2158
1329.5099
1332.9334
1348.4405
1360.9108
1391.1281
1436.2036
1441.5188
1457.3504
1463.5103
1472.0643
1475.8039
1485.5214
1654.5387
2286.9592
2968.4278
2974.2614
2984.1265
2990.0501
2991.0258
2992.3613
3001.4289
3018.9005
3025.7306
3051.6036
3057.8609
3074.6195
3089.5041
3100.9189
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3649
-4.5943
1.5418
5.0346
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-57.0916
-80.5830
-70.4033
8.6315
-0.8174
2.9359
Report data
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