GENERAL INFO
Title:
000105245
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86837
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:
-660.324784061
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6893
1.4275
0.5359
1.6734
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.4971
-89.7067
-101.9730
-2.1500
-1.2342
4.7499
JOB
|
Energies
Energy
Value
Units
SCF Done:
-660.324797331
Eh
Zero-point correction
0.350988
Eh
Thermal correction to Energy
0.369775
Eh
Thermal correction to Enthalpy
0.370720
Eh
Thermal correction to Gibbs Free Energy
0.304430
Eh
Sum of electronic and zero-point Energies
-659.973809
Eh
Sum of electronic and thermal Energies
-659.955022
Eh
Sum of electronic and thermal Enthalpies
-659.954078
Eh
Sum of electronic and thermal Free Energies
-660.020368
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.2429
34.9989
64.1048
74.0964
80.5227
94.1216
145.9350
156.6663
198.7949
210.0350
214.0762
222.3736
238.5730
247.3517
247.7142
253.2961
288.0783
304.5436
340.4568
362.5912
370.0590
377.2207
379.0404
421.8050
445.9314
492.1716
501.9667
536.7284
560.3343
640.5595
659.9934
740.7418
755.9106
778.3266
784.3545
870.9870
886.8814
890.0010
910.5134
918.6441
921.0935
930.8244
944.5119
958.9741
959.5145
967.6539
974.7466
1008.8754
1041.3277
1084.7615
1090.2614
1095.1863
1101.5453
1142.6855
1172.5179
1184.4059
1193.4229
1220.4953
1227.5810
1234.3034
1269.7417
1273.8184
1284.9714
1313.2991
1327.9902
1330.4077
1345.8857
1357.1346
1373.6360
1375.8027
1388.6750
1390.2319
1393.7104
1397.6575
1432.0510
1452.0502
1460.2599
1463.4848
1463.8973
1467.4051
1472.7075
1476.1573
1477.9631
1478.8533
1481.5786
1487.1295
1490.9631
1493.7879
1608.8088
1618.2511
2948.2223
2954.1044
2955.7594
2966.7914
2967.3194
2969.2818
2974.8856
2977.1317
2984.2922
3014.9527
3025.5014
3051.6242
3059.7046
3060.8166
3063.3320
3064.9384
3067.8197
3070.0847
3073.5538
3084.0607
3084.3299
3114.0668
3119.7307
3580.0484
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7483
1.4138
0.4919
1.6735
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.6786
-89.3496
-102.0886
-1.6990
-1.2400
4.6012
Report data
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