GENERAL INFO
Title:
000110333
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89051
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 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:
-580.616096134
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4111
3.1296
-0.2285
4.6349
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.4215
-87.2035
-87.6554
-13.2790
0.7062
0.5216
JOB
|
Energies
Energy
Value
Units
SCF Done:
-580.616101845
Eh
Zero-point correction
0.273250
Eh
Thermal correction to Energy
0.288744
Eh
Thermal correction to Enthalpy
0.289688
Eh
Thermal correction to Gibbs Free Energy
0.229790
Eh
Sum of electronic and zero-point Energies
-580.342852
Eh
Sum of electronic and thermal Energies
-580.327358
Eh
Sum of electronic and thermal Enthalpies
-580.326414
Eh
Sum of electronic and thermal Free Energies
-580.386312
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.2028
29.5960
75.0567
94.1255
126.6267
128.1798
189.2942
191.3106
210.6525
220.4165
227.0082
238.2372
257.8759
289.3934
324.2913
331.9427
366.8336
417.4018
454.2439
485.1115
489.3632
553.7538
634.6333
651.1231
679.6473
759.3913
778.4012
849.3419
856.3473
884.8056
914.8732
918.4386
923.1733
926.5614
955.7446
957.2893
966.8560
1002.7046
1048.3040
1075.4303
1098.5940
1110.5383
1111.3316
1134.8313
1160.7098
1184.8024
1214.1063
1236.3650
1268.7485
1303.4607
1306.7409
1324.7786
1327.4928
1368.1342
1378.0969
1380.8911
1396.8888
1399.6962
1412.6018
1422.0748
1465.2295
1466.3776
1467.3128
1470.1729
1476.4230
1479.4428
1480.3419
1487.8496
1492.0706
1556.4523
1589.9836
1621.4684
2913.6862
2975.7570
2977.0113
2978.1818
2979.6910
2982.4120
3019.9658
3069.0420
3070.6003
3076.0084
3078.6524
3078.7277
3079.0297
3082.9549
3083.9147
3122.9706
3124.8114
3149.3381
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4389
3.1069
0.0036
4.6346
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.0358
-87.5477
-87.6038
-13.7492
0.0278
-0.0148
Report data
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