GENERAL INFO
Title:
fragSR2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freq
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199217
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:
-803.789553820
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9290
-1.6095
-4.4722
4.8429
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.0806
-125.9899
-133.0316
-14.4056
-56.1021
-20.8311
JOB
|
Energies
Energy
Value
Units
SCF Done:
-803.789553820
Eh
Zero-point correction
0.237566
Eh
Thermal correction to Energy
0.253996
Eh
Thermal correction to Enthalpy
0.254940
Eh
Thermal correction to Gibbs Free Energy
0.193244
Eh
Sum of electronic and zero-point Energies
-803.551988
Eh
Sum of electronic and thermal Energies
-803.535558
Eh
Sum of electronic and thermal Enthalpies
-803.534614
Eh
Sum of electronic and thermal Free Energies
-803.596310
Eh
IR spectrum
Selected frequency:
.... select ....
Base
46.1032
54.4284
62.0613
69.5930
92.1263
111.4729
121.3967
145.6061
152.0766
161.1626
215.8742
265.4230
277.0984
303.0161
327.5640
365.3242
399.1069
415.1926
436.5259
470.4752
487.9046
494.6396
542.9146
573.0798
576.4742
607.3318
611.9849
646.3232
692.0402
784.4333
820.4948
850.2996
856.4824
874.2414
877.1810
916.5299
944.5596
981.1364
985.2745
1009.2330
1031.4333
1061.9285
1095.5506
1135.0931
1157.4836
1172.1498
1193.0371
1201.8761
1216.8565
1252.5226
1261.0625
1281.1124
1307.8913
1320.6331
1344.8633
1366.4643
1381.6246
1392.9736
1407.7831
1415.8099
1447.4658
1451.8866
1454.4311
1461.5515
1462.1228
1466.5582
1735.1247
1736.4603
1760.0955
1781.4545
3023.7520
3042.9301
3047.0163
3047.9428
3067.2056
3091.8531
3111.3164
3113.6126
3114.6859
3139.1233
3152.5346
3164.3843
3164.6690
3618.9643
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9290
-1.6095
-4.4722
4.8429
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.0806
-125.9899
-133.0316
-14.4056
-56.1022
-20.8311
Report data
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