GENERAL INFO

Title: 000266280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2
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: -956.500683646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3347 2.5466 1.3802 3.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2923 -78.2745 -86.6012 2.7063 8.1846 1.2202

JOB |

Energies

Energy Value Units
SCF Done: -956.500730690 Eh
Zero-point correction 0.189347 Eh
Thermal correction to Energy 0.201496 Eh
Thermal correction to Enthalpy 0.202440 Eh
Thermal correction to Gibbs Free Energy 0.150225 Eh
Sum of electronic and zero-point Energies -956.311384 Eh
Sum of electronic and thermal Energies -956.299235 Eh
Sum of electronic and thermal Enthalpies -956.298291 Eh
Sum of electronic and thermal Free Energies -956.350506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1750 2.5196 -1.6620 3.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6761 -79.5900 -85.5775 -0.9715 7.9700 -1.5645

Report data Creative Commons License
This HTML file Creative Commons License