GENERAL INFO
Title:
000104825
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86977
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 14 O 7
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:
-1181.32918115
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1520
-7.9594
1.6889
8.2177
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.8773
-137.7842
-137.6918
37.6277
9.5777
0.7215
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1181.32917016
Eh
Zero-point correction
0.280947
Eh
Thermal correction to Energy
0.300875
Eh
Thermal correction to Enthalpy
0.301819
Eh
Thermal correction to Gibbs Free Energy
0.232473
Eh
Sum of electronic and zero-point Energies
-1181.048223
Eh
Sum of electronic and thermal Energies
-1181.028295
Eh
Sum of electronic and thermal Enthalpies
-1181.027351
Eh
Sum of electronic and thermal Free Energies
-1181.096697
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.2280
47.6468
56.6099
65.7448
93.1619
106.8072
124.5346
126.5775
139.7852
167.4255
201.2047
202.4427
223.3370
237.2417
261.2785
292.2214
306.8879
327.8373
348.1443
376.0838
398.6405
432.1353
439.6571
454.5215
466.0365
491.1325
521.1183
528.1228
534.4300
550.2234
570.1843
601.1023
611.5286
660.9061
665.5720
675.1565
717.7023
718.6233
725.2425
741.3039
766.4010
780.7676
797.1960
816.7068
829.5246
836.4642
838.1866
872.5529
878.4153
900.0096
943.8294
968.0192
990.9736
1003.6741
1012.5089
1018.3039
1039.1073
1046.6033
1065.9980
1096.4105
1111.5220
1124.3738
1139.1723
1159.2871
1164.0656
1184.8700
1197.5015
1203.9669
1236.1139
1248.7551
1257.1104
1268.8527
1277.1451
1280.5065
1286.7841
1310.5434
1316.6349
1329.6093
1352.9043
1387.4414
1397.0504
1426.7395
1438.7986
1443.9509
1463.8434
1467.1812
1469.5230
1474.6311
1480.6717
1541.2286
1588.2882
1616.7472
1630.0556
1736.6581
2977.4973
3014.5417
3024.9294
3039.2463
3054.7740
3060.0858
3073.7537
3081.0904
3116.7874
3121.2627
3137.5381
3138.0867
3199.9105
3524.4289
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5595
7.9487
-1.3864
8.2180
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.8187
-133.7746
-138.2188
-35.8976
-11.2525
0.7775
Report data
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