GENERAL INFO
Title:
000111813
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88332
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 22 O 9
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:
-1260.29507016
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6898
-9.2198
-1.7817
9.5412
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.3719
-154.0828
-139.0195
3.9089
5.4452
-7.8464
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1260.29508548
Eh
Zero-point correction
0.357696
Eh
Thermal correction to Energy
0.385327
Eh
Thermal correction to Enthalpy
0.386272
Eh
Thermal correction to Gibbs Free Energy
0.295937
Eh
Sum of electronic and zero-point Energies
-1259.937390
Eh
Sum of electronic and thermal Energies
-1259.909758
Eh
Sum of electronic and thermal Enthalpies
-1259.908814
Eh
Sum of electronic and thermal Free Energies
-1259.999148
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.9710
19.4370
28.2792
32.3608
34.6017
38.8123
45.2883
51.1985
57.5365
63.6358
75.1798
76.9580
84.3531
112.7447
125.8795
128.4118
149.6118
158.0393
177.3401
178.5571
202.9025
207.9220
230.8435
242.9099
250.3897
257.9472
264.7864
268.1125
281.1245
325.9549
344.7090
352.4835
354.3067
368.1356
396.9241
421.4937
439.5831
490.7084
515.9914
575.8402
586.4951
603.1972
642.3947
661.2719
687.4521
694.0664
759.7966
774.6872
788.9391
797.6894
798.8222
799.4110
800.3901
804.6651
833.9885
872.5994
900.8955
932.0581
944.7617
972.6588
1015.4483
1021.7819
1025.0781
1026.2615
1033.8733
1045.2888
1069.1826
1092.6654
1111.6530
1112.2379
1113.4695
1124.1480
1134.9388
1135.6694
1136.2907
1143.9525
1197.2505
1210.7115
1233.7035
1247.5363
1250.2905
1251.5513
1294.9356
1303.0362
1341.1299
1354.3204
1357.5707
1359.7590
1376.7751
1399.1173
1399.4171
1401.8699
1433.3268
1434.9942
1445.6375
1453.9157
1462.5325
1463.9261
1464.8704
1470.9727
1473.7797
1474.2090
1484.2082
1485.2890
1486.6655
1631.6094
1634.9911
1647.4755
1649.3481
1658.1928
2986.7485
2994.3071
2995.7637
2997.0520
3009.2660
3013.9398
3014.9195
3028.1406
3049.1728
3069.0475
3070.3180
3072.6361
3074.3379
3091.9100
3092.8926
3093.5313
3108.0016
3108.0678
3108.8701
3112.6889
3123.1499
3131.1870
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.5149
7.5216
2.0104
9.5409
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.1166
-147.3982
-138.7473
-13.3189
-8.7928
-4.5449
Report data
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