GENERAL INFO

Title: 000259269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2NO
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: -1548.70889063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7414 0.1083 -0.0101 1.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2906 -114.0980 -115.3199 17.3497 0.0510 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1548.70891478 Eh
Zero-point correction 0.164171 Eh
Thermal correction to Energy 0.177974 Eh
Thermal correction to Enthalpy 0.178918 Eh
Thermal correction to Gibbs Free Energy 0.123396 Eh
Sum of electronic and zero-point Energies -1548.544744 Eh
Sum of electronic and thermal Energies -1548.530941 Eh
Sum of electronic and thermal Enthalpies -1548.529997 Eh
Sum of electronic and thermal Free Energies -1548.585519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7412 0.1099 0.0101 1.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6647 -109.2594 -115.3205 -21.0335 -0.0446 0.0234

Report data Creative Commons License
This HTML file Creative Commons License