GENERAL INFO
Title:
000109042
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85596
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 16 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:
-540.382896963
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5506
-1.7501
0.5432
2.4004
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-48.8180
-76.7412
-75.3642
1.2688
0.6241
0.0484
JOB
|
Energies
Energy
Value
Units
SCF Done:
-540.382897808
Eh
Zero-point correction
0.236180
Eh
Thermal correction to Energy
0.250884
Eh
Thermal correction to Enthalpy
0.251828
Eh
Thermal correction to Gibbs Free Energy
0.193401
Eh
Sum of electronic and zero-point Energies
-540.146718
Eh
Sum of electronic and thermal Energies
-540.132014
Eh
Sum of electronic and thermal Enthalpies
-540.131070
Eh
Sum of electronic and thermal Free Energies
-540.189497
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.2329
41.8822
52.0692
80.8141
115.5672
127.7900
145.0608
188.5099
206.2468
222.2950
230.2673
250.2310
268.5373
278.5021
323.2111
367.1660
409.3865
419.2775
458.5739
557.1074
675.8461
696.8920
804.5563
828.7445
879.5669
893.4105
901.2608
921.5345
931.8755
953.7592
956.5597
966.4677
986.8290
1021.6122
1040.5767
1098.2097
1115.4211
1138.1435
1151.2648
1191.3376
1201.5848
1229.9210
1233.7261
1284.6630
1294.0821
1303.0349
1325.0842
1341.4837
1363.6546
1375.9462
1392.7952
1396.2397
1456.9189
1462.8442
1465.5783
1469.6688
1474.7416
1482.0695
1490.4457
1597.9084
1624.3543
1661.8927
2965.1157
2972.0942
2975.2660
2986.9095
2993.3025
3036.1940
3054.1313
3063.3293
3071.7705
3077.2368
3078.0733
3091.2274
3091.4955
3098.7306
3107.5466
3151.2451
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5585
1.7460
-0.5336
2.4004
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-48.4768
-76.9176
-75.3558
-1.2830
-0.6531
0.0663
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