GENERAL INFO
Title:
prodB-E
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/60521
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C17H17ClO4
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
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
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1419.18296785
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4509
0.2221
4.0986
4.1293
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-138.1185
-117.5870
-144.2341
-9.4852
-14.4615
1.2295
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1419.18296785
Eh
Zero-point correction
0.308451
Eh
Thermal correction to Energy
0.330022
Eh
Thermal correction to Enthalpy
0.330966
Eh
Thermal correction to Gibbs Free Energy
0.254293
Eh
Sum of electronic and zero-point Energies
-1418.874517
Eh
Sum of electronic and thermal Energies
-1418.852946
Eh
Sum of electronic and thermal Enthalpies
-1418.852002
Eh
Sum of electronic and thermal Free Energies
-1418.928675
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.2838
24.7463
35.1836
46.3650
49.4972
55.7553
74.7558
85.0788
108.0547
133.4309
145.0102
151.8689
164.3984
182.3430
198.0565
238.6470
244.4314
275.5722
303.8648
320.6679
327.9529
343.4745
357.3153
363.8756
416.6656
438.2351
440.4655
451.2735
465.9108
506.0848
536.5266
644.8249
646.1270
674.7625
714.2366
718.0116
744.5455
778.0631
803.7353
811.7533
832.3992
833.8187
841.3857
867.6786
891.2588
898.6868
901.2699
955.8664
961.4519
965.1840
984.7937
988.0115
1005.8443
1016.1553
1024.2935
1085.4199
1102.3247
1106.0030
1121.9345
1151.2971
1182.7429
1183.4538
1190.5982
1213.2162
1217.1221
1224.0175
1225.4599
1234.5537
1261.7267
1287.6561
1294.6348
1307.7945
1324.0423
1340.6154
1351.0857
1359.4998
1383.4420
1397.7337
1455.0198
1488.6297
1489.6878
1500.2489
1506.0255
1506.4239
1512.4670
1513.0521
1516.5259
1538.7187
1613.3574
1643.8843
1677.0674
1704.8844
1794.1805
1819.7654
3049.7125
3051.9575
3077.7116
3078.0834
3090.9597
3120.6437
3156.7685
3157.1146
3162.6674
3169.5531
3192.0457
3192.2737
3192.7836
3207.3587
3208.8466
3224.6545
3225.9429
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4509
0.2221
4.0986
4.1293
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-138.1185
-117.5870
-144.2342
-9.4851
-14.4616
1.2296
Report data
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