GENERAL INFO
Title:
000057547
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35874
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 15 Cl 2 N 1 O 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1477.27617285
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1590
0.6632
-2.7460
3.5555
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.7143
-117.2418
-101.4162
-2.5013
-1.5118
3.7558
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1477.27610662
Eh
Zero-point correction
0.240435
Eh
Thermal correction to Energy
0.256149
Eh
Thermal correction to Enthalpy
0.257093
Eh
Thermal correction to Gibbs Free Energy
0.194455
Eh
Sum of electronic and zero-point Energies
-1477.035672
Eh
Sum of electronic and thermal Energies
-1477.019958
Eh
Sum of electronic and thermal Enthalpies
-1477.019014
Eh
Sum of electronic and thermal Free Energies
-1477.081651
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.8149
35.8925
39.5897
64.4191
76.4755
80.5212
127.9775
150.6102
178.6820
212.3661
254.2490
263.8774
287.2305
306.3194
356.4272
387.1228
405.1143
447.7768
492.3006
530.4513
607.4667
616.5676
650.8488
680.3699
701.4099
728.2080
773.8954
789.5001
803.9566
820.9656
842.1427
850.3393
854.7811
905.7938
926.3543
973.3125
989.1627
990.8848
997.4293
1005.2390
1015.7633
1028.1437
1080.2046
1087.1634
1093.0258
1156.1360
1173.6158
1174.0652
1189.1057
1214.1753
1232.1162
1233.5144
1238.9865
1271.8295
1277.8468
1325.0266
1334.2993
1350.1779
1362.9297
1386.7216
1439.6019
1446.2176
1459.0912
1459.9205
1464.7267
1468.0101
1482.8552
1590.9653
1612.3565
3009.1502
3017.4786
3026.9439
3086.9060
3089.9679
3094.3692
3106.8274
3110.2992
3111.3318
3130.0818
3144.7863
3161.4053
3176.8943
3195.0545
3195.8750
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8972
-1.5363
-2.5849
3.5554
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.9953
-116.1128
-100.7290
-5.2125
0.4969
-0.5122
Report data
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