GENERAL INFO

Title: 000147613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 2 N 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: -1473.55214428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2416 -1.2558 0.0000 2.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1453 -102.1085 -109.9347 -6.7861 0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1473.55222014 Eh
Zero-point correction 0.159414 Eh
Thermal correction to Energy 0.171567 Eh
Thermal correction to Enthalpy 0.172511 Eh
Thermal correction to Gibbs Free Energy 0.120322 Eh
Sum of electronic and zero-point Energies -1473.392807 Eh
Sum of electronic and thermal Energies -1473.380653 Eh
Sum of electronic and thermal Enthalpies -1473.379709 Eh
Sum of electronic and thermal Free Energies -1473.431898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3799 0.9670 0.0000 2.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4806 -100.7000 -109.9368 7.6063 -0.0005 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License