GENERAL INFO

Title: 000019163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 6 N 3 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: -3459.85302010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6299 -1.3956 -0.2441 6.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2645 -172.7978 -168.4707 -10.3396 -1.3404 -0.7918

JOB |

Energies

Energy Value Units
SCF Done: -3459.85302377 Eh
Zero-point correction 0.170430 Eh
Thermal correction to Energy 0.192451 Eh
Thermal correction to Enthalpy 0.193395 Eh
Thermal correction to Gibbs Free Energy 0.114251 Eh
Sum of electronic and zero-point Energies -3459.682593 Eh
Sum of electronic and thermal Energies -3459.660573 Eh
Sum of electronic and thermal Enthalpies -3459.659629 Eh
Sum of electronic and thermal Free Energies -3459.738772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6696 1.2140 0.0148 6.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5840 -173.6274 -168.3782 -10.1323 -0.1694 0.6711

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