GENERAL INFO
Title:
000117775
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90399
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:
-655.777831780
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7671
1.6706
0.5918
2.5027
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.8719
-88.0962
-92.8953
10.8373
-0.0767
-0.4188
JOB
|
Energies
Energy
Value
Units
SCF Done:
-655.777811763
Eh
Zero-point correction
0.278810
Eh
Thermal correction to Energy
0.295146
Eh
Thermal correction to Enthalpy
0.296091
Eh
Thermal correction to Gibbs Free Energy
0.232598
Eh
Sum of electronic and zero-point Energies
-655.499002
Eh
Sum of electronic and thermal Energies
-655.482665
Eh
Sum of electronic and thermal Enthalpies
-655.481721
Eh
Sum of electronic and thermal Free Energies
-655.545214
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.9836
32.7837
55.7752
63.9857
92.9444
94.2207
112.0552
129.0275
144.0156
149.1097
182.0891
237.9143
268.9379
286.6268
332.9113
342.0844
372.1441
405.7774
421.3237
470.0700
530.6739
625.9736
633.1496
686.4760
728.7938
746.7489
757.2963
764.6857
811.6402
838.8374
862.0804
866.3615
897.7826
927.3439
953.5315
984.4145
996.2054
999.7025
1012.6945
1044.0494
1064.9419
1074.6306
1077.0733
1109.3763
1116.3111
1126.3784
1149.7611
1185.3434
1196.7579
1216.8875
1238.6251
1253.0879
1255.4474
1283.5182
1288.9207
1298.2227
1310.4600
1334.8236
1350.3161
1385.5449
1390.2149
1412.2327
1426.6000
1452.1462
1465.5241
1466.1439
1466.8597
1474.9968
1478.4865
1484.1632
1490.2717
1500.0770
1572.6147
1619.5590
1620.1151
2951.4285
2964.5386
2969.5328
2970.7172
2979.3716
2990.5635
2999.3082
3011.9440
3026.7804
3047.8917
3066.9904
3070.6572
3097.7407
3121.4701
3124.2044
3142.4651
3158.0712
3171.9464
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7545
-1.7076
0.5195
2.5028
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.1194
-88.4792
-92.8323
11.0746
0.4653
0.5595
Report data
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