GENERAL INFO
Title:
/FormicAcid TS_Peroxo_Break
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/28342
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Garay Ruiz, Diego
Formula:
C10H15NO3
Calculation type:
Geometry optimization TS
Method(s):
RwB97XD - Grimme-D2
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
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
FormicAcid
Eps= 51.100000
Eps(inf)= 1.880738
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.356819639
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
14.2303
7.1303
1.5108
15.9883
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-35.6782
-85.5825
-88.6066
-7.5447
-4.1895
3.4378
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.356819639
Eh
Zero-point correction
0.237885
Eh
Thermal correction to Energy
0.252462
Eh
Thermal correction to Enthalpy
0.253406
Eh
Thermal correction to Gibbs Free Energy
0.194805
Eh
Sum of electronic and zero-point Energies
-670.118935
Eh
Sum of electronic and thermal Energies
-670.104358
Eh
Sum of electronic and thermal Enthalpies
-670.103414
Eh
Sum of electronic and thermal Free Energies
-670.162014
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-421.5870
34.3449
40.6708
52.8561
81.2341
94.4999
122.8766
128.4206
150.9284
246.2694
261.0973
276.9054
319.7941
361.4818
373.7136
401.2206
412.2050
418.4777
439.9376
485.0679
498.4284
572.8698
611.5110
662.1574
704.5060
765.6409
780.0482
820.9724
902.6160
923.1829
937.0813
947.9780
983.2118
986.9486
1002.5282
1013.3157
1028.4337
1054.8950
1055.9676
1059.2003
1062.9139
1094.4868
1105.3479
1179.2524
1220.4547
1227.6882
1247.3248
1272.9577
1282.0587
1320.7839
1382.2883
1401.9333
1406.7527
1417.5589
1448.6792
1473.6062
1481.1645
1484.8644
1490.5511
1500.9624
1522.8771
1531.4658
1616.2027
1683.3572
1696.0009
1715.9895
2015.6880
3043.8597
3045.8769
3051.9805
3125.0305
3125.2876
3127.5929
3129.8976
3133.7939
3134.6453
3223.3286
3237.9087
3240.1067
3250.2117
3253.0299
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
14.2303
7.1303
1.5108
15.9883
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-35.6781
-85.5825
-88.6065
-7.5447
-4.1895
3.4378
Report data
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