GENERAL INFO
Title:
000065116
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38656
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 7 Br 1 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:
-1063.07116139
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3594
3.4767
-0.2415
3.5036
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.1261
-88.3379
-105.2357
-15.6903
0.8550
-1.0027
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1063.07116713
Eh
Zero-point correction
0.148197
Eh
Thermal correction to Energy
0.162278
Eh
Thermal correction to Enthalpy
0.163223
Eh
Thermal correction to Gibbs Free Energy
0.104939
Eh
Sum of electronic and zero-point Energies
-1062.922970
Eh
Sum of electronic and thermal Energies
-1062.908889
Eh
Sum of electronic and thermal Enthalpies
-1062.907944
Eh
Sum of electronic and thermal Free Energies
-1062.966228
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.8704
50.2129
68.0734
85.1028
87.3591
135.8682
162.3874
197.8788
225.9346
230.1474
285.7626
293.2205
348.1342
376.3711
419.3440
498.4079
501.5641
519.5128
543.9243
558.1492
599.2703
617.3711
618.9577
666.7042
724.3435
754.2095
792.3668
824.6157
835.5037
853.2500
910.6492
934.2968
996.0036
1038.9356
1072.2088
1101.2106
1115.8343
1163.6601
1184.2950
1233.3388
1264.7510
1300.8717
1378.2963
1386.8282
1410.6801
1436.1596
1452.3466
1452.6005
1459.1789
1530.4778
1564.0634
1622.1898
1652.9907
3009.3973
3096.7537
3146.1132
3150.3629
3177.3845
3282.5691
3615.7406
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3203
3.2451
0.0424
3.5037
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.4138
-78.2889
-105.2907
6.6290
-0.1370
-0.0124
Report data
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