GENERAL INFO
Title:
000065765
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38288
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 20 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:
-467.647059536
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8945
0.8685
1.1945
1.7266
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.8670
-72.1401
-70.6384
1.1261
-2.2388
-2.0061
JOB
|
Energies
Energy
Value
Units
SCF Done:
-467.647156440
Eh
Zero-point correction
0.281765
Eh
Thermal correction to Energy
0.294315
Eh
Thermal correction to Enthalpy
0.295259
Eh
Thermal correction to Gibbs Free Energy
0.244093
Eh
Sum of electronic and zero-point Energies
-467.365391
Eh
Sum of electronic and thermal Energies
-467.352842
Eh
Sum of electronic and thermal Enthalpies
-467.351897
Eh
Sum of electronic and thermal Free Energies
-467.403063
Eh
IR spectrum
Selected frequency:
.... select ....
Base
67.3208
77.3456
124.6837
136.9211
209.1707
218.9441
220.3379
253.3164
270.8059
275.8228
300.3007
316.6034
366.5821
416.2721
427.5906
435.1488
469.6925
557.4122
607.5117
784.7676
792.6151
797.2977
843.2636
882.8214
892.4372
907.6973
917.0706
920.3063
950.9871
962.0472
981.7103
1052.3766
1054.7186
1061.4897
1073.1982
1095.1623
1115.5672
1116.6024
1137.2618
1186.3030
1191.0097
1202.8101
1251.6921
1254.7251
1264.9660
1275.9142
1290.1461
1305.0444
1309.9174
1331.9592
1333.9328
1338.4138
1339.5415
1342.0577
1357.1907
1374.2553
1382.8221
1392.9616
1459.9443
1461.7461
1463.7822
1468.7319
1468.8366
1473.8394
1478.4227
1488.8823
1493.9263
2901.6787
2947.6578
2952.2650
2961.3722
2962.7687
2963.8081
2965.0887
2973.3534
2980.7584
2981.5311
3022.3710
3023.3880
3027.4918
3037.3389
3051.2224
3059.8959
3068.3573
3073.7306
3082.3714
3569.1594
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8970
-0.7606
-1.2638
1.7264
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.9523
-71.7846
-70.9748
-1.3666
2.0691
-2.1008
Report data
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