GENERAL INFO
Title:
fragRR2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freq
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199214
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:
-803.791514210
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.1129
-4.6023
2.3057
9.6082
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
147.6211
-131.5005
-91.1479
-35.9774
69.0623
-4.1673
JOB
|
Energies
Energy
Value
Units
SCF Done:
-803.791514210
Eh
Zero-point correction
0.237676
Eh
Thermal correction to Energy
0.254119
Eh
Thermal correction to Enthalpy
0.255064
Eh
Thermal correction to Gibbs Free Energy
0.193300
Eh
Sum of electronic and zero-point Energies
-803.553839
Eh
Sum of electronic and thermal Energies
-803.537395
Eh
Sum of electronic and thermal Enthalpies
-803.536451
Eh
Sum of electronic and thermal Free Energies
-803.598214
Eh
IR spectrum
Selected frequency:
.... select ....
Base
45.7057
53.0496
62.2999
81.6994
88.1557
97.2284
114.4803
142.0028
157.8046
167.8047
198.3544
258.6229
296.3168
304.3732
317.3060
366.7299
384.1854
419.8722
431.7837
469.9308
479.9329
525.7248
541.8908
572.8806
576.9633
611.6032
639.3975
649.4236
695.6283
805.5061
812.6361
837.4072
852.6594
870.4258
875.7837
913.0399
941.0191
978.4978
991.0434
1007.0913
1040.9288
1061.9858
1084.8362
1139.8194
1151.6845
1180.5081
1186.6746
1200.0235
1212.6175
1251.7990
1269.4170
1287.4570
1306.8786
1323.0051
1324.3627
1371.3181
1393.1821
1395.4165
1416.6772
1425.5946
1441.7667
1448.2507
1452.3611
1455.9494
1465.9359
1467.3068
1734.7115
1736.5170
1760.7014
1785.1136
3024.4384
3041.3838
3045.5852
3047.4515
3072.8928
3102.3965
3106.9161
3111.8167
3116.4771
3137.8792
3148.2624
3163.4396
3164.8738
3634.6557
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.1129
-4.6023
2.3057
9.6082
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
147.6211
-131.5005
-91.1479
-35.9774
69.0623
-4.1673
Report data
This HTML file