GENERAL INFO
Title:
000059857
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37473
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 14 Cl 1 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:
-1015.78946565
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8057
-5.3124
1.0584
6.6201
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.4283
-88.1351
-84.5069
-8.3929
-1.7919
1.7795
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1015.78944283
Eh
Zero-point correction
0.216024
Eh
Thermal correction to Energy
0.231018
Eh
Thermal correction to Enthalpy
0.231962
Eh
Thermal correction to Gibbs Free Energy
0.173682
Eh
Sum of electronic and zero-point Energies
-1015.573419
Eh
Sum of electronic and thermal Energies
-1015.558425
Eh
Sum of electronic and thermal Enthalpies
-1015.557480
Eh
Sum of electronic and thermal Free Energies
-1015.615760
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.3280
53.4116
77.8755
86.4268
111.4704
141.0043
192.5480
196.7258
215.5814
218.8920
229.1773
252.9836
273.4988
293.7694
315.0872
321.3061
374.3744
426.0842
433.5761
493.9468
558.4766
567.3670
585.1524
646.2133
710.3486
780.4487
818.9130
853.4578
907.9743
931.4328
942.9029
1029.6916
1030.9560
1041.1478
1052.3193
1068.8274
1092.0251
1104.2017
1138.4823
1156.7289
1179.3711
1205.5153
1272.1581
1279.0737
1317.4605
1356.9611
1381.7016
1399.5954
1422.9291
1434.7927
1449.5489
1456.2983
1459.7109
1461.6929
1463.8133
1473.0212
1475.4280
1486.1198
1491.9608
1651.8062
1703.1989
2862.8130
2874.7315
2884.7397
2977.3911
2996.6545
3019.0543
3027.1854
3038.3087
3052.2478
3077.0012
3093.2911
3100.5407
3115.7423
3118.4773
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4841
-5.5980
-0.5906
6.6201
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.6833
-89.8243
-84.1889
6.8825
-2.7849
-1.2795
Report data
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