GENERAL INFO

Title: 000087603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -746.571412453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7214 3.6987 -0.0008 4.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5685 -54.6555 -55.7421 2.7844 0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -746.571438037 Eh
Zero-point correction 0.104497 Eh
Thermal correction to Energy 0.111706 Eh
Thermal correction to Enthalpy 0.112651 Eh
Thermal correction to Gibbs Free Energy 0.072521 Eh
Sum of electronic and zero-point Energies -746.466941 Eh
Sum of electronic and thermal Energies -746.459732 Eh
Sum of electronic and thermal Enthalpies -746.458787 Eh
Sum of electronic and thermal Free Energies -746.498917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6462 3.1051 0.0008 4.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4454 -52.5558 -55.7421 -2.6873 0.0012 0.0000

Report data Creative Commons License
This HTML file Creative Commons License