GENERAL INFO
Title:
000112697
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87945
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 22 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:
-620.119811841
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2087
-0.5679
-1.7554
2.2056
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.7340
-85.1040
-90.8605
0.1219
-7.6016
-4.2401
JOB
|
Energies
Energy
Value
Units
SCF Done:
-620.119849813
Eh
Zero-point correction
0.319172
Eh
Thermal correction to Energy
0.334418
Eh
Thermal correction to Enthalpy
0.335362
Eh
Thermal correction to Gibbs Free Energy
0.276009
Eh
Sum of electronic and zero-point Energies
-619.800678
Eh
Sum of electronic and thermal Energies
-619.785432
Eh
Sum of electronic and thermal Enthalpies
-619.784488
Eh
Sum of electronic and thermal Free Energies
-619.843841
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-31.2091
39.2784
50.1632
66.1608
74.8878
81.3519
97.5686
161.8163
195.8511
215.8884
220.3066
235.6234
264.1663
299.8151
313.0085
335.4073
407.3815
428.4926
449.0111
467.9327
528.3086
563.4021
616.9671
636.8371
734.5437
783.9234
784.9463
801.1780
838.8815
856.7062
876.3673
894.0922
898.6972
907.7210
921.6649
954.3449
994.5242
1010.2214
1039.7835
1050.9099
1053.5105
1057.1821
1070.7630
1089.5146
1102.8582
1114.9654
1138.1260
1169.1007
1185.7764
1207.8862
1225.2933
1240.5793
1257.3431
1261.1942
1275.4915
1289.0393
1293.4447
1306.4136
1321.6516
1334.3395
1335.6852
1339.3163
1341.8547
1349.6547
1366.3501
1372.1032
1381.7763
1392.3040
1452.4810
1455.6369
1459.4685
1461.8805
1462.7538
1467.0985
1471.1675
1475.6101
1477.7744
1479.2061
1488.3040
1642.3922
2954.4130
2956.4134
2964.9321
2965.2578
2965.8888
2971.4228
2973.9443
2979.0201
2984.0799
3005.9874
3006.3924
3020.5510
3024.1626
3026.8645
3028.9121
3038.0353
3043.5139
3047.6459
3069.9414
3072.5108
3094.1924
3140.9307
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1759
0.6428
-1.7513
2.2053
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.5531
-85.4019
-90.8408
-0.1133
7.5458
4.5397
Report data
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