GENERAL INFO
Title:
000108336
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86063
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 20 O 3
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:
-694.049101401
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2679
0.1071
3.4281
3.4402
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.0118
-78.7255
-98.1404
5.3905
-5.8548
-2.3427
JOB
|
Energies
Energy
Value
Units
SCF Done:
-694.049049442
Eh
Zero-point correction
0.298741
Eh
Thermal correction to Energy
0.316203
Eh
Thermal correction to Enthalpy
0.317147
Eh
Thermal correction to Gibbs Free Energy
0.251213
Eh
Sum of electronic and zero-point Energies
-693.750308
Eh
Sum of electronic and thermal Energies
-693.732847
Eh
Sum of electronic and thermal Enthalpies
-693.731902
Eh
Sum of electronic and thermal Free Energies
-693.797837
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.1790
32.5007
49.8382
62.5776
75.0788
101.0613
106.5500
119.0873
132.9289
152.2198
173.9782
212.8388
225.5818
232.5640
266.1053
278.6369
295.6706
328.0030
370.8564
444.5834
477.1702
501.2052
562.8315
615.8072
625.9890
691.1021
720.7364
731.2204
753.6931
808.0913
817.6305
850.9982
862.7347
894.2867
922.1271
939.7400
973.1178
981.9483
1009.5817
1023.1080
1040.6694
1056.9789
1071.5503
1080.8855
1086.9632
1112.9761
1122.1500
1130.2972
1147.5121
1163.0760
1178.9486
1196.6723
1228.2390
1232.8784
1254.4515
1272.0063
1275.2674
1289.0878
1303.0357
1305.0682
1313.2755
1321.1810
1346.6536
1356.5229
1387.1516
1419.6988
1423.8866
1451.1845
1452.3370
1463.3118
1464.6758
1467.2551
1470.3085
1477.0482
1480.9564
1483.3909
1488.4475
1610.7616
1660.9681
2947.0602
2968.6982
2969.5155
2970.6691
2989.4462
2990.1227
3001.6663
3006.6208
3006.8338
3011.4299
3022.2840
3026.3817
3064.8503
3069.0191
3070.1752
3070.6072
3073.5834
3085.9080
3110.2430
3150.4159
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3781
-0.2231
-3.4123
3.4404
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.5305
-78.2676
-98.4108
-5.6831
-5.5406
0.8701
Report data
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