GENERAL INFO
Title:
000124375
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90863
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 16 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:
-1255.71442285
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.7092
-0.5151
-1.4005
6.8731
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.4908
-132.0448
-132.5974
7.1349
-6.5403
-4.6215
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1255.71437904
Eh
Zero-point correction
0.288913
Eh
Thermal correction to Energy
0.311984
Eh
Thermal correction to Enthalpy
0.312928
Eh
Thermal correction to Gibbs Free Energy
0.235604
Eh
Sum of electronic and zero-point Energies
-1255.425466
Eh
Sum of electronic and thermal Energies
-1255.402396
Eh
Sum of electronic and thermal Enthalpies
-1255.401451
Eh
Sum of electronic and thermal Free Energies
-1255.478775
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.3546
26.8395
35.4661
45.1800
82.6004
88.1924
98.9465
110.2441
134.3617
148.3567
164.5925
191.8835
203.3352
222.9941
246.5543
250.9260
258.2830
262.9545
271.1276
286.9947
291.9854
312.3580
336.2982
356.0217
364.3049
375.2483
406.4532
412.5011
430.2271
460.5213
462.8503
474.4988
491.8539
504.1651
513.2073
533.5864
549.0994
560.9485
564.4231
593.1376
603.7612
628.7063
687.9145
710.7802
722.6582
733.2404
761.9856
788.2063
815.4274
862.4375
892.0070
910.4732
924.1753
933.8917
986.5496
990.5568
1008.6241
1043.8546
1062.0935
1063.2700
1066.8260
1081.2463
1113.8441
1115.1143
1120.6990
1135.5747
1168.3246
1168.8072
1196.0067
1209.2445
1212.2597
1227.6585
1247.1381
1249.1137
1263.6710
1276.1443
1279.9859
1297.0953
1312.0942
1316.6937
1339.4356
1359.2394
1375.8919
1387.7897
1406.6901
1422.0181
1429.6260
1441.7816
1458.2753
1472.5533
1476.3474
1518.2228
1567.8054
1619.3762
1627.0483
2968.3142
2975.9518
2979.4852
2985.9460
3004.8993
3061.7743
3070.0581
3129.9680
3151.1109
3199.5470
3266.2899
3534.2919
3543.0645
3544.5365
3549.8220
3624.9665
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.7419
-0.8565
-1.0253
6.8730
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.7789
-130.2219
-135.2843
7.9856
-4.4210
-3.4742
Report data
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