GENERAL INFO
Title:
ts_am_cycl
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21546
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Garay Ruiz, Diego
Formula:
C9H12BrO4
Calculation type:
Geometry optimization TS
Method(s):
RB97D3 - Grimme-D3(BJ)
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-1 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
Butanone
Eps= 18.246000
Eps(inf)= 1.901089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3226.43643597
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.7429
4.8943
0.7915
7.5869
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.8797
-113.8136
-101.8945
-2.1629
1.7585
3.4312
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3226.43643597
Eh
Zero-point correction
0.199728
Eh
Thermal correction to Energy
0.212893
Eh
Thermal correction to Enthalpy
0.213837
Eh
Thermal correction to Gibbs Free Energy
0.158804
Eh
Sum of electronic and zero-point Energies
-3226.236708
Eh
Sum of electronic and thermal Energies
-3226.223543
Eh
Sum of electronic and thermal Enthalpies
-3226.222599
Eh
Sum of electronic and thermal Free Energies
-3226.277632
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-234.8675
43.1367
60.6925
106.4684
119.5773
127.4225
148.2825
169.5462
216.9293
249.7353
277.8885
284.9024
352.7522
398.6481
428.9727
452.3326
507.5068
560.0983
574.2675
623.8070
657.9047
670.0751
715.7658
727.7220
762.3953
777.0059
819.8866
841.0668
882.9132
894.6135
930.2012
941.0320
948.7388
966.9549
977.2421
1007.0575
1018.5763
1056.1157
1082.7309
1111.0737
1151.2165
1201.8662
1223.7846
1238.1786
1248.0863
1273.6001
1279.0532
1305.2401
1320.1794
1329.7338
1345.8651
1357.6129
1373.7515
1395.4548
1417.6600
1439.3410
1450.7631
1464.3601
1678.7069
1711.8690
2925.7710
2976.9798
2990.8957
3008.0645
3027.3245
3047.7078
3061.0889
3072.7831
3073.6606
3090.3017
3229.4725
3468.0971
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.7429
4.8943
0.7915
7.5869
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.8798
-113.8137
-101.8945
-2.1629
1.7585
3.4312
Report data
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