GENERAL INFO
Title:
B(OH)2B(OH)2_M06-L
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194605
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Chamkin, Aleksandr
Formula:
C10H12B2FeO4
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2003.06716204
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1907
-1.1140
0.0729
1.1325
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.3933
-102.5421
-68.9132
1.3427
-2.7681
2.5312
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2003.06716204
Eh
Zero-point correction
0.218871
Eh
Thermal correction to Energy
0.234498
Eh
Thermal correction to Enthalpy
0.235442
Eh
Thermal correction to Gibbs Free Energy
0.175483
Eh
Sum of electronic and zero-point Energies
-2002.848291
Eh
Sum of electronic and thermal Energies
-2002.832664
Eh
Sum of electronic and thermal Enthalpies
-2002.831720
Eh
Sum of electronic and thermal Free Energies
-2002.891679
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.4991
60.8819
63.3510
68.5824
74.3036
149.9559
158.8244
176.3684
201.7721
313.6268
343.3198
355.1087
369.9740
400.5658
418.1175
424.9546
427.8196
473.6321
493.4227
519.1322
524.4708
548.0430
564.8702
590.0425
592.5305
607.2784
609.5549
616.5157
620.3200
707.0447
710.6906
817.6724
833.8276
838.0220
844.7320
850.7727
854.3964
870.9630
873.0064
894.2391
899.5640
903.1981
905.4220
965.7569
967.8926
1004.4778
1008.6341
1045.7744
1051.7614
1058.6682
1066.1985
1074.3051
1078.5236
1182.5251
1184.2965
1220.7352
1223.7424
1335.8250
1338.6367
1363.0874
1369.0683
1379.5468
1382.1585
1416.0624
1422.0898
1430.0419
1431.3746
1515.8262
1517.9225
3212.3096
3212.9552
3221.1237
3225.1429
3232.5330
3238.3420
3240.3956
3247.7031
3897.4344
3897.8680
3903.3832
3909.8534
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1907
-1.1140
0.0729
1.1325
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.3934
-102.5422
-68.9132
1.3427
-2.7681
2.5312
Report data
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