GENERAL INFO
Title:
000119102
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89265
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 22 O 4
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:
-808.439773280
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3092
5.0244
1.2533
5.1876
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.4235
-101.3278
-110.4230
-16.4448
-0.6954
7.6941
JOB
|
Energies
Energy
Value
Units
SCF Done:
-808.439757401
Eh
Zero-point correction
0.330257
Eh
Thermal correction to Energy
0.350172
Eh
Thermal correction to Enthalpy
0.351117
Eh
Thermal correction to Gibbs Free Energy
0.279052
Eh
Sum of electronic and zero-point Energies
-808.109500
Eh
Sum of electronic and thermal Energies
-808.089585
Eh
Sum of electronic and thermal Enthalpies
-808.088641
Eh
Sum of electronic and thermal Free Energies
-808.160705
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.1784
23.5736
39.6338
47.3069
56.7612
76.6251
86.9433
103.0673
126.8710
138.8682
144.8715
166.3997
173.6372
200.1566
215.5421
237.8460
239.4248
261.4110
308.1695
337.5778
365.1466
400.7908
423.5943
441.7510
452.3646
463.3820
512.8605
577.1069
614.2487
657.2951
699.5734
725.9097
761.1083
809.1052
824.7796
876.2921
889.1850
895.8501
913.4929
933.8486
942.0959
948.7080
952.5518
979.6077
1007.9929
1010.3738
1040.7720
1044.2084
1070.2252
1084.8428
1089.2884
1104.9738
1107.9233
1124.4188
1140.3142
1166.8832
1176.1529
1177.2916
1190.1938
1203.8270
1218.7608
1237.3964
1247.2902
1262.4877
1282.3259
1290.9743
1293.9382
1317.5985
1326.5295
1329.6700
1331.4728
1354.6348
1362.9457
1365.7899
1374.8929
1392.2492
1415.3062
1432.6467
1455.6758
1464.8959
1468.0455
1471.6666
1473.6919
1480.6055
1482.2642
1483.6607
1488.4138
1628.0285
1683.6627
2927.1936
2944.4577
2947.5373
2954.6868
2961.2681
2964.9467
2968.0257
2968.9470
2987.9411
2990.3023
2994.7830
3003.6723
3020.8853
3027.2144
3044.2930
3053.6705
3056.8331
3064.3248
3066.5322
3071.5092
3139.2424
3583.1466
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6813
-3.6172
3.6554
5.1875
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.7612
-113.1882
-103.1171
-13.5362
9.9052
-5.4497
Report data
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