GENERAL INFO

Title: 000007255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -785.838343222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2110 -1.0310 -0.0010 3.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9520 -56.1845 -64.9808 5.3823 -0.0043 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -785.838345319 Eh
Zero-point correction 0.132650 Eh
Thermal correction to Energy 0.141634 Eh
Thermal correction to Enthalpy 0.142578 Eh
Thermal correction to Gibbs Free Energy 0.098913 Eh
Sum of electronic and zero-point Energies -785.705695 Eh
Sum of electronic and thermal Energies -785.696711 Eh
Sum of electronic and thermal Enthalpies -785.695767 Eh
Sum of electronic and thermal Free Energies -785.739432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3472 0.4128 -0.0010 3.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3193 -53.7638 -64.9799 5.7570 0.0047 0.0018

Report data Creative Commons License
This HTML file Creative Commons License