GENERAL INFO

Title: 000177790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 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: -822.691077837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8762 3.3022 0.0000 3.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8045 -52.1808 -69.9414 5.3222 -0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -822.691089142 Eh
Zero-point correction 0.118430 Eh
Thermal correction to Energy 0.126057 Eh
Thermal correction to Enthalpy 0.127002 Eh
Thermal correction to Gibbs Free Energy 0.085716 Eh
Sum of electronic and zero-point Energies -822.572659 Eh
Sum of electronic and thermal Energies -822.565032 Eh
Sum of electronic and thermal Enthalpies -822.564088 Eh
Sum of electronic and thermal Free Energies -822.605373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5769 3.0308 0.0000 3.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4310 -49.8076 -69.9413 1.4768 -0.0002 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License