GENERAL INFO
Title:
000109549
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85195
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 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:
-504.485183458
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4163
-3.0690
-0.0484
3.0975
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.0986
-84.5568
-70.8417
7.9250
-0.3421
-0.4385
JOB
|
Energies
Energy
Value
Units
SCF Done:
-504.485198705
Eh
Zero-point correction
0.262723
Eh
Thermal correction to Energy
0.276338
Eh
Thermal correction to Enthalpy
0.277282
Eh
Thermal correction to Gibbs Free Energy
0.220664
Eh
Sum of electronic and zero-point Energies
-504.222476
Eh
Sum of electronic and thermal Energies
-504.208861
Eh
Sum of electronic and thermal Enthalpies
-504.207917
Eh
Sum of electronic and thermal Free Energies
-504.264535
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.4128
36.2478
59.9084
77.3822
91.3407
126.2664
156.6093
191.1800
205.2494
232.4837
254.3283
344.8363
379.5275
405.2886
465.3057
510.1770
538.6582
564.2576
608.5067
728.6062
755.7171
773.9144
810.9086
827.8402
874.4030
896.1621
906.4081
933.6756
960.1889
973.3587
995.5999
1004.1777
1026.3160
1046.3748
1066.3058
1073.0405
1106.8753
1117.4524
1149.4481
1153.3682
1168.2378
1196.8325
1200.8630
1240.8448
1245.3266
1261.0559
1269.0856
1274.1177
1286.8634
1295.2504
1300.3649
1304.1414
1318.5767
1331.5964
1345.4311
1385.3898
1429.0450
1458.2562
1463.5135
1471.5719
1474.3509
1475.6231
1481.4923
1484.5557
1653.1586
1686.1077
2930.8131
2953.3539
2963.0016
2975.2599
2977.1418
2986.4574
2987.7064
3001.4631
3010.5925
3023.5975
3049.7195
3060.8828
3066.6358
3068.5462
3069.3358
3074.7624
3080.2797
3082.7293
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5430
-3.0492
0.0166
3.0973
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.4076
-85.2317
-70.8377
7.3316
-0.4725
0.0673
Report data
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