GENERAL INFO
Title:
000108820
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85737
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 24 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:
-847.676941131
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0827
0.5991
-2.8682
2.9313
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.6101
-109.0101
-119.2705
-1.8563
0.3118
0.4880
JOB
|
Energies
Energy
Value
Units
SCF Done:
-847.676901668
Eh
Zero-point correction
0.354911
Eh
Thermal correction to Energy
0.377572
Eh
Thermal correction to Enthalpy
0.378516
Eh
Thermal correction to Gibbs Free Energy
0.300073
Eh
Sum of electronic and zero-point Energies
-847.321991
Eh
Sum of electronic and thermal Energies
-847.299329
Eh
Sum of electronic and thermal Enthalpies
-847.298385
Eh
Sum of electronic and thermal Free Energies
-847.376829
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.5313
23.9634
38.9527
50.3632
56.8536
64.3840
66.6789
73.1573
98.9540
107.0924
120.2378
141.5525
149.4676
187.2777
209.5108
214.4909
219.9131
247.9796
255.2588
266.9146
270.2735
281.5638
295.5526
307.3938
336.7211
367.3621
389.7540
395.8930
410.5559
422.5147
500.4809
578.5868
627.1890
645.4290
714.5043
762.7048
794.7122
796.9488
797.3668
801.2182
808.8066
847.4120
860.7124
888.0770
915.9918
922.3389
939.1059
960.7282
963.4054
978.7333
997.7337
1023.7960
1024.7560
1033.1733
1068.8996
1090.6117
1110.7795
1112.5800
1114.1555
1134.8284
1135.1569
1137.6173
1150.1782
1181.6757
1193.1412
1230.2730
1246.3580
1248.6532
1276.7852
1299.7573
1306.1438
1310.7800
1342.2952
1347.6724
1355.6740
1357.5583
1376.1224
1392.6533
1398.1821
1399.2736
1425.9637
1442.1188
1453.8795
1462.6309
1463.1862
1467.9565
1471.4508
1473.4012
1473.7553
1479.2754
1486.1818
1486.6765
1498.7761
1613.5201
1648.5980
1660.1316
2966.3452
2969.6460
2974.6773
2978.4502
2987.5026
2994.0083
2994.8996
3009.3260
3009.6988
3053.0455
3060.8846
3066.0223
3067.4103
3068.6132
3069.1223
3072.3553
3080.1212
3084.8190
3090.6794
3091.5215
3105.2509
3105.4686
3106.2270
3194.5519
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1324
0.5774
-2.8709
2.9314
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.2181
-108.4659
-119.4671
-4.1020
0.2491
0.6294
Report data
This HTML file