GENERAL INFO
Title:
000056656
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36357
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 17 Cl 2 N 3 O 2
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:
-1777.28048440
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4507
-2.0539
-0.7111
2.6132
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.8329
-141.0468
-146.3134
6.0468
-1.5323
9.6052
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1777.28047437
Eh
Zero-point correction
0.296134
Eh
Thermal correction to Energy
0.317545
Eh
Thermal correction to Enthalpy
0.318489
Eh
Thermal correction to Gibbs Free Energy
0.240894
Eh
Sum of electronic and zero-point Energies
-1776.984341
Eh
Sum of electronic and thermal Energies
-1776.962930
Eh
Sum of electronic and thermal Enthalpies
-1776.961985
Eh
Sum of electronic and thermal Free Energies
-1777.039581
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.6007
24.9560
27.8604
34.2052
46.6395
51.5416
64.0023
77.4718
105.1211
118.1168
131.0210
166.7313
195.2341
205.0298
213.6401
222.2546
237.9964
249.9642
259.3642
293.0265
333.8317
367.3847
373.2947
394.6046
452.4793
491.8334
521.1851
541.6137
550.7417
573.4195
578.3551
633.9013
665.9008
675.3603
688.7215
695.1687
706.3503
714.0838
742.1536
781.2605
784.2125
790.2894
805.2995
870.2625
878.3668
894.1853
940.8171
970.9231
972.4799
991.3015
1000.2623
1033.8754
1037.8602
1045.0551
1053.2010
1080.8132
1106.4558
1122.7809
1131.6413
1163.1693
1176.8943
1194.4142
1213.6083
1222.8948
1234.3846
1254.1239
1255.6164
1259.5186
1279.3589
1291.9456
1296.8347
1338.8651
1353.0550
1355.0500
1365.5462
1368.3494
1380.4973
1393.1321
1439.3595
1456.0110
1459.8637
1462.0360
1471.1085
1485.0576
1485.5252
1493.2690
1506.8493
1589.5084
1620.1557
1656.6596
1719.7776
2992.2098
3001.9168
3013.7545
3019.3114
3062.5936
3063.5783
3069.4273
3075.4009
3093.2921
3120.2923
3132.2180
3146.4760
3147.1777
3148.7100
3150.4347
3167.8796
3614.1097
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4496
-2.0219
0.7992
2.6130
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.8044
-141.1433
-145.1633
-6.3607
-0.9372
-10.2839
Report data
This HTML file