GENERAL INFO
Title:
000081405
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/50003
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 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:
-580.619765453
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3892
-0.8518
0.3921
1.0153
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.6602
-82.4213
-84.7918
2.6300
0.5189
-0.2491
JOB
|
Energies
Energy
Value
Units
SCF Done:
-580.619653105
Eh
Zero-point correction
0.277192
Eh
Thermal correction to Energy
0.289678
Eh
Thermal correction to Enthalpy
0.290622
Eh
Thermal correction to Gibbs Free Energy
0.239468
Eh
Sum of electronic and zero-point Energies
-580.342461
Eh
Sum of electronic and thermal Energies
-580.329975
Eh
Sum of electronic and thermal Enthalpies
-580.329031
Eh
Sum of electronic and thermal Free Energies
-580.380185
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-11.6425
76.7750
86.2059
126.1551
177.8634
205.1157
233.8993
264.9035
283.9870
296.7089
316.4260
342.6698
373.1446
396.1158
450.3674
460.2412
480.6129
499.4012
545.8938
555.9620
630.6288
682.2773
732.1806
761.0356
773.7976
779.2244
821.8039
847.0632
868.1340
893.9556
906.9087
925.0840
927.3969
947.7186
985.7406
989.5742
1000.9925
1039.4798
1042.9411
1050.2242
1065.3920
1094.4387
1110.2959
1126.7699
1146.2650
1168.8161
1177.1935
1190.5609
1215.4898
1252.4857
1255.5850
1271.4493
1289.8585
1302.7049
1331.7636
1337.6222
1343.6679
1344.8616
1359.5826
1363.5487
1404.9070
1428.0968
1448.8850
1452.3869
1458.1111
1463.5047
1464.9079
1469.4800
1475.8401
1484.4843
1580.7539
1609.2043
2960.1032
2968.5821
2984.2544
2987.6570
2988.7725
2993.6831
3027.1885
3028.0940
3048.1751
3054.7093
3056.7266
3066.8079
3112.6556
3129.2565
3133.0972
3150.9055
3168.2938
3546.6797
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3713
-0.8891
0.3199
1.0152
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.4456
-82.4569
-84.8428
2.4523
0.7500
-0.0629
Report data
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