GENERAL INFO
Title:
fragRR2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freq
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199213
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:
-803.786045333
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7860
2.1913
0.0279
2.8270
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-34.6352
-86.8532
-108.9946
55.4384
12.6792
13.9996
JOB
|
Energies
Energy
Value
Units
SCF Done:
-803.786045333
Eh
Zero-point correction
0.237548
Eh
Thermal correction to Energy
0.253850
Eh
Thermal correction to Enthalpy
0.254794
Eh
Thermal correction to Gibbs Free Energy
0.193494
Eh
Sum of electronic and zero-point Energies
-803.548498
Eh
Sum of electronic and thermal Energies
-803.532195
Eh
Sum of electronic and thermal Enthalpies
-803.531251
Eh
Sum of electronic and thermal Free Energies
-803.592551
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.3006
47.6321
70.3657
86.2120
90.5631
106.2560
133.9243
151.6935
163.3760
177.8123
221.9692
250.6738
283.9195
303.3254
338.0225
360.9876
390.3474
431.6942
440.7112
464.4943
482.2550
501.1066
521.7323
571.5244
584.3827
626.5740
642.6378
655.6540
690.3135
778.4586
817.8844
848.2690
857.9792
864.1091
886.8685
928.0397
968.7206
985.5203
990.5210
1014.0072
1045.3463
1055.7345
1089.5884
1109.0648
1143.0367
1175.6700
1197.7096
1201.2334
1222.3812
1243.9715
1267.4765
1285.4993
1291.3620
1321.0673
1360.3240
1372.6057
1389.6321
1397.2027
1420.5436
1449.8118
1453.8478
1455.4005
1462.3577
1465.0052
1466.1256
1468.9955
1726.2260
1743.3696
1765.7259
1786.2634
3025.1374
3036.4276
3040.9253
3043.1315
3050.6953
3051.0966
3106.1336
3111.1999
3119.2569
3131.3986
3146.2937
3162.7996
3163.0605
3480.3741
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7860
2.1913
0.0279
2.8270
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-34.6352
-86.8532
-108.9946
55.4384
12.6792
13.9996
Report data
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