GENERAL INFO
Title:
000117239
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89667
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 20 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:
-504.714148216
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9662
-0.2926
-1.8524
3.5094
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.4698
-71.9523
-69.3845
1.8519
5.7024
2.7860
JOB
|
Energies
Energy
Value
Units
SCF Done:
-504.714161382
Eh
Zero-point correction
0.278359
Eh
Thermal correction to Energy
0.292553
Eh
Thermal correction to Enthalpy
0.293497
Eh
Thermal correction to Gibbs Free Energy
0.238674
Eh
Sum of electronic and zero-point Energies
-504.435802
Eh
Sum of electronic and thermal Energies
-504.421609
Eh
Sum of electronic and thermal Enthalpies
-504.420664
Eh
Sum of electronic and thermal Free Energies
-504.475488
Eh
IR spectrum
Selected frequency:
.... select ....
Base
49.7332
64.1937
97.6181
130.8841
150.9815
167.3307
203.1478
213.5192
236.2858
242.4000
256.1015
303.4288
318.3026
330.4470
333.3416
344.3699
362.2132
420.7867
438.9667
516.5422
606.8572
653.9587
711.8358
762.3162
777.4436
833.3893
881.2159
904.6727
935.7112
951.9515
962.8575
983.2722
996.6516
1008.9333
1022.5104
1041.4017
1070.1789
1091.0810
1132.6425
1144.2866
1156.8684
1174.4409
1215.1276
1243.6653
1268.0040
1293.1246
1313.7405
1321.4006
1331.5317
1340.8147
1345.1043
1353.6590
1369.3695
1387.2681
1393.1425
1396.8506
1410.7970
1458.1449
1466.6367
1470.1713
1472.8439
1476.4772
1482.4091
1485.9605
1489.2826
1493.6363
1496.4832
2959.2066
2960.6282
2964.5070
2974.5877
2975.6380
2984.4865
2984.7695
2988.5726
3020.3926
3035.0919
3049.8292
3067.7375
3071.6900
3073.8153
3077.8270
3082.7135
3084.0464
3087.9198
3404.3363
3576.9992
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9304
0.1544
1.9249
3.5094
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.3881
-71.8856
-69.6151
-1.5087
-5.9067
2.9513
Report data
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