GENERAL INFO

Title: 000206825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN2
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: -995.708348888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4850 1.1256 0.5669 4.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9270 -76.3194 -94.0192 -5.9105 -0.3425 -2.3292

JOB |

Energies

Energy Value Units
SCF Done: -995.708343941 Eh
Zero-point correction 0.220356 Eh
Thermal correction to Energy 0.232181 Eh
Thermal correction to Enthalpy 0.233125 Eh
Thermal correction to Gibbs Free Energy 0.182435 Eh
Sum of electronic and zero-point Energies -995.487988 Eh
Sum of electronic and thermal Energies -995.476163 Eh
Sum of electronic and thermal Enthalpies -995.475219 Eh
Sum of electronic and thermal Free Energies -995.525909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5950 0.6090 0.4666 4.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5378 -75.0770 -94.0154 -3.5776 -0.4782 -1.9926

Report data Creative Commons License
This HTML file Creative Commons License