GENERAL INFO
Title:
000080078
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/50892
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 15 Cl 2 N 1 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:
-1590.56788550
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0990
1.8268
-0.0412
1.8299
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.6972
-100.0202
-135.2672
5.3942
-0.3174
-0.9276
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1590.56786663
Eh
Zero-point correction
0.248543
Eh
Thermal correction to Energy
0.266379
Eh
Thermal correction to Enthalpy
0.267323
Eh
Thermal correction to Gibbs Free Energy
0.198707
Eh
Sum of electronic and zero-point Energies
-1590.319324
Eh
Sum of electronic and thermal Energies
-1590.301488
Eh
Sum of electronic and thermal Enthalpies
-1590.300544
Eh
Sum of electronic and thermal Free Energies
-1590.369160
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-43.3522
17.0449
28.1996
38.5815
43.6111
59.6903
67.8863
87.4513
117.8477
139.1560
156.0953
193.0935
200.4689
211.2338
225.0006
299.0877
304.4051
337.9300
349.6346
400.9595
418.3223
469.4003
506.4662
560.0497
562.6955
587.6515
619.7194
659.0088
661.1836
694.8894
734.0103
734.6404
747.9638
770.1799
776.0563
853.1476
856.0101
949.9908
960.4095
986.1132
991.9699
993.9072
1025.2959
1038.3653
1038.7341
1043.2526
1048.3178
1110.1611
1118.3765
1150.9216
1172.7352
1216.2193
1228.4702
1242.3508
1246.9181
1267.4559
1270.7773
1301.1628
1318.5007
1348.0958
1350.0546
1359.4970
1371.1256
1403.0737
1409.6463
1441.5597
1449.1518
1453.8850
1462.1925
1464.7801
1469.9728
1491.5154
1571.5307
1612.1434
1644.6504
2978.6039
2979.3295
2984.1551
3041.4285
3045.5684
3055.4371
3057.9826
3060.1862
3093.1783
3133.3004
3144.3472
3147.4102
3163.9669
3168.7174
3532.1452
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1858
-0.0605
1.8192
1.8297
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.9573
-135.2582
-99.1324
0.0864
2.8868
-1.1209
Report data
This HTML file