GENERAL INFO
Title:
000108328
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86066
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 15 Cl 1 N 2 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:
-1186.20457533
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5066
-4.1055
0.1340
4.3753
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-130.4314
-112.1039
-111.9039
-2.2762
3.8361
-3.5507
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1186.20463420
Eh
Zero-point correction
0.258820
Eh
Thermal correction to Energy
0.275860
Eh
Thermal correction to Enthalpy
0.276804
Eh
Thermal correction to Gibbs Free Energy
0.213495
Eh
Sum of electronic and zero-point Energies
-1185.945814
Eh
Sum of electronic and thermal Energies
-1185.928774
Eh
Sum of electronic and thermal Enthalpies
-1185.927830
Eh
Sum of electronic and thermal Free Energies
-1185.991139
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.7919
40.1762
48.6515
81.2481
103.4210
127.9198
144.4233
203.5380
212.8684
224.4318
235.7788
259.5581
273.1443
297.1873
319.6678
327.8595
335.5942
369.3651
393.8950
402.2664
412.5478
451.7671
464.0809
514.6901
525.4726
614.3865
621.0808
625.5763
679.5031
717.0729
728.8410
742.4661
820.6221
838.3873
859.9034
868.1327
900.2770
926.3344
933.2311
954.8861
960.1995
962.8941
971.5464
978.5904
989.0270
1001.2722
1013.3405
1076.5562
1079.3502
1099.9697
1122.1952
1129.5069
1151.1235
1171.4925
1176.8866
1190.2558
1195.2257
1225.6214
1288.8153
1294.2966
1309.8147
1323.0152
1338.8086
1362.9702
1382.5900
1391.5741
1394.7701
1401.1242
1403.1424
1471.2849
1474.1072
1475.6085
1488.8522
1494.0690
1509.9058
1543.0707
1581.2788
1595.5927
2975.4922
2986.0463
2988.9633
3065.3251
3081.0338
3085.3036
3092.5699
3125.5365
3143.4019
3151.7830
3165.4390
3169.6760
3174.8146
3182.2008
3565.4822
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9152
4.2693
-0.2845
4.3755
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-130.6555
-113.9144
-110.9219
5.7927
-3.0162
-3.1847
Report data
This HTML file