GENERAL INFO
Title:
000117445
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89536
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 24 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:
-660.272337400
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1545
-0.9549
1.0852
2.5945
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.0781
-96.3248
-97.4852
-3.2606
4.6215
-0.1618
JOB
|
Energies
Energy
Value
Units
SCF Done:
-660.272361970
Eh
Zero-point correction
0.356301
Eh
Thermal correction to Energy
0.371438
Eh
Thermal correction to Enthalpy
0.372382
Eh
Thermal correction to Gibbs Free Energy
0.316567
Eh
Sum of electronic and zero-point Energies
-659.916061
Eh
Sum of electronic and thermal Energies
-659.900924
Eh
Sum of electronic and thermal Enthalpies
-659.899980
Eh
Sum of electronic and thermal Free Energies
-659.955795
Eh
IR spectrum
Selected frequency:
.... select ....
Base
65.0140
98.1748
166.6062
177.5164
196.1120
207.7516
221.0646
232.7473
244.6856
267.7225
273.9059
290.7740
300.7232
325.0225
342.2241
359.6655
378.5594
421.2890
433.5170
475.6165
488.2829
525.4505
550.9560
559.3905
581.7768
610.5013
702.0026
727.3385
769.5336
798.4231
828.7367
836.6418
862.3283
875.3971
893.5896
911.2352
925.1802
933.1083
935.7600
957.4861
967.1137
979.4848
989.0030
1003.3678
1008.3234
1017.9402
1031.2734
1053.2261
1068.2777
1081.1971
1103.4174
1116.2583
1117.0430
1129.7540
1138.8273
1159.1594
1167.0921
1184.2624
1194.2659
1197.1609
1218.9755
1229.9258
1244.7260
1269.0210
1280.0136
1282.3007
1286.7330
1294.0364
1303.4962
1311.0047
1321.1418
1325.9659
1339.0726
1342.7527
1375.3970
1386.1749
1389.1773
1407.0792
1458.9163
1461.4198
1466.9159
1467.1842
1470.2662
1476.9857
1477.7318
1478.9197
1482.6778
1486.0265
1489.0120
1493.1375
2944.9349
2965.6949
2967.7287
2971.2569
2973.1403
2973.9754
2980.9280
2989.5216
2997.2668
2999.9700
3011.5869
3026.1491
3040.9346
3047.1667
3047.8483
3053.8155
3059.4662
3061.3552
3064.6299
3066.3407
3068.6897
3072.1713
3091.6361
3147.4449
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1959
-0.8637
1.0790
2.5947
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.4411
-96.0538
-97.4525
-2.7075
4.5890
-0.3784
Report data
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