GENERAL INFO
Title:
000104836
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87016
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 22 O 10
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:
-1525.68457965
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8678
1.5439
-0.5218
5.1334
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-173.4150
-176.1142
-164.0991
-24.6068
-4.8018
-24.7376
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1525.68464023
Eh
Zero-point correction
0.394900
Eh
Thermal correction to Energy
0.424711
Eh
Thermal correction to Enthalpy
0.425655
Eh
Thermal correction to Gibbs Free Energy
0.335221
Eh
Sum of electronic and zero-point Energies
-1525.289740
Eh
Sum of electronic and thermal Energies
-1525.259929
Eh
Sum of electronic and thermal Enthalpies
-1525.258985
Eh
Sum of electronic and thermal Free Energies
-1525.349419
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.6819
27.8740
33.8004
46.0046
60.2808
71.4558
77.7490
91.8521
99.7830
112.5910
121.7079
137.8350
139.9328
163.8820
171.9825
184.4168
186.8478
199.0690
212.6254
222.9517
225.9474
243.1291
258.8708
265.7045
272.7586
284.8352
286.9436
307.8530
312.2240
323.9275
341.2678
352.4034
362.0193
364.9033
384.7242
392.6926
403.7408
430.9103
443.1765
458.2600
471.6551
487.1279
489.1665
491.1611
497.6438
513.1028
521.6911
541.4427
562.6722
566.2740
581.4093
610.5176
613.8393
628.3834
629.8243
654.2520
687.0597
698.1334
715.2263
728.9843
730.6997
765.8788
783.5210
795.7757
823.8746
832.3582
839.9031
855.3325
862.0214
891.4843
903.0065
916.7116
931.8362
972.1516
986.6147
994.2408
1002.3744
1032.7858
1045.4183
1048.7544
1078.1240
1092.2141
1104.9880
1116.6751
1118.4247
1123.6930
1136.8861
1153.1042
1156.7820
1170.1171
1175.3283
1184.0351
1186.4087
1200.2571
1214.0119
1234.2895
1236.5685
1253.5303
1265.9460
1276.8955
1291.7141
1299.8541
1305.8391
1320.9860
1330.4879
1333.4154
1348.7546
1374.8157
1376.9362
1399.3136
1424.3448
1429.7488
1432.2194
1441.5449
1445.2180
1450.9552
1460.5395
1465.0386
1465.4942
1474.0829
1474.9194
1505.6006
1517.7835
1591.8934
1607.2774
1615.9730
1631.6383
1640.6287
2960.0929
2967.5917
2970.1736
2985.8950
3003.6803
3057.7937
3060.7343
3061.5075
3102.5683
3107.8339
3128.2776
3129.0270
3141.6225
3158.0389
3180.9336
3446.1062
3501.0627
3501.2894
3512.5339
3516.9060
3526.3596
3579.7829
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8358
-1.5748
0.6958
5.1332
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.3827
-179.7767
-159.8452
24.5791
3.2588
-23.3036
Report data
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