GENERAL INFO
Title:
000109478
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85278
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 20 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:
-693.072957862
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8867
2.1794
-0.0503
2.3534
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.5668
-95.7145
-90.9149
2.1788
-0.2977
0.8988
JOB
|
Energies
Energy
Value
Units
SCF Done:
-693.072918534
Eh
Zero-point correction
0.290740
Eh
Thermal correction to Energy
0.308808
Eh
Thermal correction to Enthalpy
0.309752
Eh
Thermal correction to Gibbs Free Energy
0.241273
Eh
Sum of electronic and zero-point Energies
-692.782178
Eh
Sum of electronic and thermal Energies
-692.764110
Eh
Sum of electronic and thermal Enthalpies
-692.763166
Eh
Sum of electronic and thermal Free Energies
-692.831645
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.2087
32.9569
44.7638
48.9384
64.9972
77.0499
84.6740
106.7984
108.8362
122.5111
139.0198
183.3403
211.2546
228.4670
235.8113
238.9915
242.4376
350.6091
376.9236
407.1337
410.7033
435.0742
477.3713
587.9250
675.4817
720.2987
741.5140
742.2387
797.8158
806.5452
822.5357
885.9842
908.0243
918.9538
932.2877
933.7898
947.0329
961.7199
995.6642
1040.4968
1042.1173
1081.5770
1082.5496
1121.4565
1124.5268
1142.7757
1147.4699
1198.4658
1209.3818
1213.0852
1242.6060
1267.2467
1272.6372
1273.0328
1273.6625
1282.8559
1288.4630
1307.5310
1344.3347
1347.7243
1372.3229
1376.8426
1385.8010
1391.9588
1393.3448
1468.9161
1470.9623
1472.1677
1474.0649
1476.5181
1478.4383
1480.6900
1483.0758
1490.7085
1491.9715
1661.6745
2946.1501
2967.7284
2970.8456
2974.9648
2977.1946
2991.0516
2992.3768
3005.1170
3010.2468
3014.5643
3015.4349
3044.8879
3046.4449
3057.5452
3072.2197
3073.8711
3075.1713
3078.7385
3081.3493
3529.1523
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8711
2.0470
0.7680
2.3535
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.5842
-90.7516
-91.8548
-3.1200
-0.7462
-1.2587
Report data
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