GENERAL INFO

Title: 000153924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 2 N 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: -1643.00695672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3351 0.0000 1.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9158 -118.6340 -131.4123 0.0002 1.8032 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1643.00695764 Eh
Zero-point correction 0.193656 Eh
Thermal correction to Energy 0.208433 Eh
Thermal correction to Enthalpy 0.209377 Eh
Thermal correction to Gibbs Free Energy 0.150880 Eh
Sum of electronic and zero-point Energies -1642.813302 Eh
Sum of electronic and thermal Energies -1642.798525 Eh
Sum of electronic and thermal Enthalpies -1642.797581 Eh
Sum of electronic and thermal Free Energies -1642.856078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3351 0.0000 1.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9204 -119.3677 -131.4077 0.0000 1.7793 0.0000

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