GENERAL INFO
Title:
000124304
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90883
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 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:
-655.760040328
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3790
0.3423
-0.0016
0.5107
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.6979
-90.8388
-92.0934
2.3859
-0.0050
0.0000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-655.760038307
Eh
Zero-point correction
0.276881
Eh
Thermal correction to Energy
0.291640
Eh
Thermal correction to Enthalpy
0.292584
Eh
Thermal correction to Gibbs Free Energy
0.236626
Eh
Sum of electronic and zero-point Energies
-655.483157
Eh
Sum of electronic and thermal Energies
-655.468399
Eh
Sum of electronic and thermal Enthalpies
-655.467454
Eh
Sum of electronic and thermal Free Energies
-655.523413
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1.2775
37.9295
85.1781
152.5737
174.9382
175.6126
198.3153
218.9964
241.1958
243.3036
244.8018
287.6681
302.3859
322.0381
323.1657
339.8731
347.8541
402.1011
432.4991
443.1737
475.2578
479.1807
500.4782
561.9763
629.3967
633.1418
674.4958
722.4280
727.6740
742.9845
805.8749
816.4267
817.4537
879.6854
902.6738
916.2210
925.3043
930.3049
932.8277
942.3030
960.0534
982.7667
1017.2773
1024.8921
1044.7136
1094.9686
1139.3083
1189.0041
1205.9681
1208.3129
1214.8294
1230.2412
1253.3173
1267.5274
1280.8365
1369.4691
1374.1645
1375.4277
1382.2335
1393.2387
1401.4133
1435.6392
1448.7790
1451.5740
1457.3365
1464.5488
1465.1843
1466.8192
1471.6745
1475.6266
1485.2969
1485.4764
1496.1089
1606.5939
1625.4148
2970.3552
2970.8708
2976.8760
3001.5536
3005.2798
3064.3096
3066.1248
3069.0581
3074.9856
3078.3073
3081.7567
3102.7165
3110.1769
3113.4317
3116.8647
3140.7410
3174.0740
3183.4326
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3802
-0.3409
0.0016
0.5107
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.6641
-90.8848
-92.0933
-2.3312
0.0038
0.0002
Report data
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