GENERAL INFO
Title:
000112162
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88169
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 26 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:
-661.501018276
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7603
-0.9061
-0.4857
2.0385
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.7882
-102.9523
-99.6392
-4.9816
-2.5758
-0.3176
JOB
|
Energies
Energy
Value
Units
SCF Done:
-661.501069796
Eh
Zero-point correction
0.380418
Eh
Thermal correction to Energy
0.396173
Eh
Thermal correction to Enthalpy
0.397117
Eh
Thermal correction to Gibbs Free Energy
0.338948
Eh
Sum of electronic and zero-point Energies
-661.120651
Eh
Sum of electronic and thermal Energies
-661.104897
Eh
Sum of electronic and thermal Enthalpies
-661.103952
Eh
Sum of electronic and thermal Free Energies
-661.162122
Eh
IR spectrum
Selected frequency:
.... select ....
Base
60.5798
63.9396
101.8377
111.6574
139.3314
167.9893
185.0097
200.7850
230.7348
247.1479
289.0191
300.7137
305.3959
324.8086
342.3264
375.6268
391.2392
406.9347
426.3544
466.0927
497.9050
510.7753
533.4032
604.6079
610.1705
655.1457
729.2072
765.6077
788.6235
804.8668
825.0284
832.3216
857.0568
861.3122
881.8692
892.4019
902.6783
920.2035
935.4250
942.8854
947.8107
949.4970
968.8860
982.3944
1005.6176
1018.3729
1031.8901
1047.1002
1051.3103
1066.5481
1086.4369
1095.8951
1100.7067
1105.3383
1110.5252
1127.7773
1157.3476
1171.7147
1183.6527
1208.7752
1211.6787
1216.9422
1221.2595
1231.3924
1242.8262
1252.3586
1254.5634
1258.7171
1271.3773
1278.1545
1293.3368
1306.0472
1309.1371
1315.7279
1321.2627
1335.1202
1338.0002
1342.9739
1350.9709
1362.9426
1378.6049
1382.1041
1397.7889
1452.7037
1458.7386
1461.1052
1467.5348
1468.0617
1475.6854
1479.5026
1482.3217
1488.3563
1503.0636
1509.7379
2937.6836
2947.4230
2958.2578
2962.9303
2972.2261
2972.5426
2976.5179
2980.3423
2989.5482
2991.9709
3001.3291
3008.7960
3023.6546
3024.7994
3033.5136
3042.3348
3043.4061
3048.1340
3051.2502
3054.6824
3055.7450
3057.7086
3076.5647
3090.3378
3094.4660
3561.4998
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7570
0.8608
0.5724
2.0386
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.7350
-102.8622
-99.7306
4.6689
3.0503
-0.6381
Report data
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