GENERAL INFO
Title:
000117568
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89449
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 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:
-542.556473465
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5279
0.1114
-1.8723
1.9485
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.5275
-75.4228
-84.7323
3.3729
13.3810
-2.4939
JOB
|
Energies
Energy
Value
Units
SCF Done:
-542.556498574
Eh
Zero-point correction
0.269141
Eh
Thermal correction to Energy
0.283766
Eh
Thermal correction to Enthalpy
0.284710
Eh
Thermal correction to Gibbs Free Energy
0.225111
Eh
Sum of electronic and zero-point Energies
-542.287358
Eh
Sum of electronic and thermal Energies
-542.272733
Eh
Sum of electronic and thermal Enthalpies
-542.271788
Eh
Sum of electronic and thermal Free Energies
-542.331388
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.1920
44.9996
49.9704
51.1210
71.2475
121.1115
128.5763
146.0907
203.9181
218.9775
261.1369
274.6081
278.2214
383.2815
398.3624
442.4298
450.1386
514.7680
548.2278
607.1744
708.1225
734.0232
743.4164
776.5613
796.4982
841.9718
897.7184
904.5307
914.8685
951.8875
963.8917
979.7684
986.1422
989.8248
1000.2811
1042.9694
1047.3140
1052.3345
1074.5535
1076.3479
1107.9340
1151.5049
1169.3006
1182.5213
1203.1591
1227.6536
1247.3833
1261.9049
1274.3692
1284.9806
1291.6643
1301.7133
1313.1516
1338.8453
1357.9348
1379.1750
1396.9151
1412.8654
1431.1528
1466.0324
1469.0947
1471.9876
1474.3652
1474.6542
1483.9687
1485.5468
1492.3200
1598.5732
1618.2310
2924.0214
2951.9986
2969.6558
2971.1830
2973.0927
2978.9057
2993.4427
2994.3892
3017.8975
3044.9503
3054.1892
3060.9668
3083.0390
3105.0240
3112.2504
3122.2773
3148.9137
3564.5132
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5294
0.2304
1.8612
1.9487
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.5713
-75.2904
-85.0548
-2.5230
13.0523
2.1408
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