GENERAL INFO
Title:
000119556
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90164
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 8 Cl 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:
-1533.67037274
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0001
0.0000
0.0001
0.0002
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.2070
-99.2704
-122.6590
10.1932
0.0003
0.0003
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1533.67034253
Eh
Zero-point correction
0.184846
Eh
Thermal correction to Energy
0.197753
Eh
Thermal correction to Enthalpy
0.198697
Eh
Thermal correction to Gibbs Free Energy
0.145148
Eh
Sum of electronic and zero-point Energies
-1533.485497
Eh
Sum of electronic and thermal Energies
-1533.472589
Eh
Sum of electronic and thermal Enthalpies
-1533.471645
Eh
Sum of electronic and thermal Free Energies
-1533.525194
Eh
IR spectrum
Selected frequency:
.... select ....
Base
51.7793
108.2080
111.7190
163.2287
202.1845
204.2278
255.2753
263.2473
316.0845
317.3513
346.3461
408.7775
433.1323
441.9163
490.9425
506.7019
509.3483
509.9036
548.9004
557.4140
611.2266
616.9155
634.1711
685.1606
688.8316
730.6828
749.2746
802.3581
806.2922
811.4538
830.1919
845.2351
863.0249
874.5174
955.1293
955.4708
965.4256
992.1971
992.5233
1021.9055
1106.6450
1139.9900
1145.3770
1158.3875
1179.1200
1196.5237
1206.7436
1248.9095
1254.9622
1320.3972
1362.9073
1378.4515
1379.2024
1412.6796
1426.7527
1427.3924
1456.9940
1485.8036
1487.6487
1543.7545
1588.2379
1592.1555
1606.3311
1633.7277
3132.4717
3132.5854
3139.1306
3139.4211
3167.5022
3167.6048
3170.5315
3170.8725
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0001
0.0000
0.0001
0.0002
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.5632
-96.9211
-122.6584
7.0137
-0.0002
-0.0003
Report data
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