GENERAL INFO
Title:
fragRS2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freq
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199212
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Van der Kamp, Marc
Formula:
C 11 H 14 O 5
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-803.785922021
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.7918
-3.4081
2.7772
11.6529
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
220.9736
-123.5456
-92.9477
0.7802
80.8131
5.4975
JOB
|
Energies
Energy
Value
Units
SCF Done:
-803.785922021
Eh
Zero-point correction
0.236931
Eh
Thermal correction to Energy
0.253499
Eh
Thermal correction to Enthalpy
0.254443
Eh
Thermal correction to Gibbs Free Energy
0.192278
Eh
Sum of electronic and zero-point Energies
-803.548991
Eh
Sum of electronic and thermal Energies
-803.532423
Eh
Sum of electronic and thermal Enthalpies
-803.531479
Eh
Sum of electronic and thermal Free Energies
-803.593644
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.3301
55.7152
67.4782
74.9490
97.5102
100.7304
110.8948
149.7144
152.6959
169.7474
205.2566
241.0250
283.4078
297.9778
323.0170
353.8795
367.6109
429.2231
439.9099
458.6813
469.8185
512.7359
523.3050
541.9132
568.6047
584.8174
638.2698
663.8486
709.4392
782.2663
791.3052
836.8000
845.5612
865.8125
893.2775
924.7384
964.6313
979.6856
991.7270
1001.4752
1038.9386
1058.9316
1076.6254
1122.3976
1137.5340
1178.9504
1186.5295
1197.9717
1214.9150
1239.6593
1264.5567
1283.8097
1304.9588
1319.7421
1355.2854
1376.2074
1386.6116
1397.8244
1421.3634
1437.5231
1450.0977
1451.2833
1455.6636
1462.5467
1466.8304
1470.3694
1731.2582
1748.3464
1767.3738
1786.2960
3026.5112
3033.6190
3037.7275
3045.0081
3046.8706
3049.8808
3113.6431
3115.2902
3119.0825
3128.4158
3143.4537
3162.9647
3164.5335
3522.2996
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.7917
-3.4081
2.7772
11.6529
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
220.9735
-123.5456
-92.9477
0.7802
80.8130
5.4974
Report data
This HTML file