GENERAL INFO
Title:
000119077
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89277
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 18 O 8
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:
-1030.47805812
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8099
2.6658
-1.7716
3.6771
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.6148
-114.3168
-108.5797
0.4099
-12.8828
1.4499
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1030.47807750
Eh
Zero-point correction
0.291412
Eh
Thermal correction to Energy
0.312392
Eh
Thermal correction to Enthalpy
0.313336
Eh
Thermal correction to Gibbs Free Energy
0.239557
Eh
Sum of electronic and zero-point Energies
-1030.186665
Eh
Sum of electronic and thermal Energies
-1030.165685
Eh
Sum of electronic and thermal Enthalpies
-1030.164741
Eh
Sum of electronic and thermal Free Energies
-1030.238520
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.7628
26.2723
36.7284
42.2900
59.0630
80.9389
98.2961
109.9497
127.7334
147.4842
166.3352
207.5091
211.1306
218.9303
254.1402
259.5563
274.7098
285.3468
312.6488
332.1992
360.0637
384.0208
388.2118
397.2427
405.2719
413.7669
421.8916
432.0535
467.4184
487.2535
508.0692
527.5111
553.6477
570.5555
598.3529
655.3910
674.1965
783.6534
813.8020
841.3934
855.4660
869.8884
915.4475
955.4226
958.7888
970.6892
978.2049
985.2851
990.2008
1008.8844
1022.4101
1043.3850
1047.0531
1057.7659
1065.1379
1069.4891
1085.8760
1091.8373
1117.0524
1152.6821
1178.4866
1206.3238
1213.3312
1222.3864
1232.9256
1244.0733
1276.9405
1297.0363
1304.5247
1306.4939
1313.1601
1319.6252
1323.7607
1341.0549
1351.4120
1365.4708
1378.3328
1379.8580
1396.8660
1399.0263
1411.0038
1419.4638
1448.0113
1451.0860
1478.4454
1592.2565
1654.6168
2907.9109
2942.8505
2958.1947
2961.6633
2991.4976
3004.6699
3017.7673
3028.0906
3049.5879
3098.4206
3103.5955
3104.9201
3218.0650
3558.3481
3561.5934
3562.9245
3572.2524
3578.1577
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7881
-2.6046
-1.8814
3.6770
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.6508
-113.7973
-108.9277
-0.1658
12.9264
-1.6188
Report data
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