GENERAL INFO
Title:
000059610
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37606
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 18 O 5
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:
-995.369036293
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8012
-0.9402
-0.1158
2.9571
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.7828
-135.7436
-123.4170
25.4509
-2.0737
1.5606
JOB
|
Energies
Energy
Value
Units
SCF Done:
-995.369032414
Eh
Zero-point correction
0.307147
Eh
Thermal correction to Energy
0.328721
Eh
Thermal correction to Enthalpy
0.329665
Eh
Thermal correction to Gibbs Free Energy
0.253597
Eh
Sum of electronic and zero-point Energies
-995.061886
Eh
Sum of electronic and thermal Energies
-995.040311
Eh
Sum of electronic and thermal Enthalpies
-995.039367
Eh
Sum of electronic and thermal Free Energies
-995.115435
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.2719
24.4592
37.7959
48.3741
59.1011
63.0324
73.4949
83.4922
106.0737
115.1445
134.7078
151.7454
176.9354
198.3796
204.4339
231.1279
250.5005
271.6267
289.8444
301.6517
320.4016
338.1687
352.3832
353.1771
424.2876
439.8793
460.3368
488.1908
526.2249
564.4089
568.4170
614.6836
623.0652
634.3454
671.9244
690.4931
698.8039
746.2418
771.2564
786.5109
801.0784
824.6454
828.6846
832.6963
875.1182
906.9445
925.2669
959.4781
976.9304
990.9626
1001.8825
1015.6640
1029.5637
1033.8134
1039.4935
1061.5611
1109.8975
1114.8150
1131.6170
1135.5365
1136.5918
1153.2213
1158.1144
1202.4708
1204.2143
1245.6618
1252.1144
1261.6331
1270.9625
1313.6160
1349.0167
1357.9554
1367.7835
1390.4095
1397.7214
1403.0147
1404.1547
1439.6862
1451.4401
1452.9969
1459.2542
1464.8078
1473.2022
1475.0689
1479.0927
1486.3157
1487.3850
1489.0442
1543.3706
1569.6521
1629.4643
1634.2592
1679.8098
2969.3651
2988.9101
2991.5561
2997.7974
3012.8646
3016.1788
3028.2539
3067.1061
3071.7704
3072.5072
3088.8084
3094.4110
3099.4892
3110.0197
3110.1764
3151.3145
3171.6757
3187.0808
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7973
-0.9433
0.1718
2.9570
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.1683
-135.9049
-123.2613
-25.5528
-2.9138
-1.1590
Report data
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