GENERAL INFO
Title:
000118134
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90345
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 22 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:
-583.020234286
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6053
-0.6887
-1.3285
3.9035
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.8427
-85.7799
-86.1071
3.6664
6.4410
-0.2135
JOB
|
Energies
Energy
Value
Units
SCF Done:
-583.020209151
Eh
Zero-point correction
0.322181
Eh
Thermal correction to Energy
0.336569
Eh
Thermal correction to Enthalpy
0.337513
Eh
Thermal correction to Gibbs Free Energy
0.281080
Eh
Sum of electronic and zero-point Energies
-582.698028
Eh
Sum of electronic and thermal Energies
-582.683640
Eh
Sum of electronic and thermal Enthalpies
-582.682696
Eh
Sum of electronic and thermal Free Energies
-582.739129
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.4842
46.2172
94.9840
107.1027
136.9857
191.3482
194.5770
204.5006
225.3368
275.6087
288.6043
328.3655
356.2493
387.4687
396.6385
408.2177
429.4350
453.7110
473.2989
498.5288
515.3832
546.2238
678.8874
741.3760
770.7549
816.5789
823.6448
845.4281
862.5272
905.2847
909.6496
912.6924
940.8109
954.8858
961.3088
996.7487
1004.7215
1031.9260
1058.8510
1065.0534
1074.0690
1099.8784
1105.7012
1125.3404
1133.9530
1135.8258
1157.3760
1171.0392
1189.6438
1197.5347
1236.1409
1240.1947
1249.3162
1260.4287
1269.9875
1278.8638
1292.1383
1299.8616
1309.5593
1313.1401
1316.4679
1327.3094
1329.2493
1338.7904
1346.1709
1348.1606
1364.1941
1378.4261
1395.6136
1436.9167
1446.8606
1455.4518
1462.6949
1464.8069
1467.5163
1471.5366
1478.0179
1482.3861
1497.3282
1632.8155
2918.7004
2922.3241
2939.7989
2945.0458
2950.0538
2953.6280
2960.7687
2962.6498
2968.8821
2969.0383
2972.0125
2972.8086
3019.4222
3022.5540
3032.7966
3042.9636
3057.6786
3060.7772
3065.2897
3071.6488
3075.5145
3080.8172
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6155
0.6747
1.3077
3.9035
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.6586
-85.7688
-86.0252
-3.6764
-6.4187
-0.1813
Report data
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