GENERAL INFO

Title: 000016529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 O 2
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: -974.193596068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2419 -0.8750 0.0002 2.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6820 -73.8292 -79.5472 10.2236 -0.0013 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -974.193605968 Eh
Zero-point correction 0.147101 Eh
Thermal correction to Energy 0.158758 Eh
Thermal correction to Enthalpy 0.159702 Eh
Thermal correction to Gibbs Free Energy 0.107490 Eh
Sum of electronic and zero-point Energies -974.046505 Eh
Sum of electronic and thermal Energies -974.034848 Eh
Sum of electronic and thermal Enthalpies -974.033904 Eh
Sum of electronic and thermal Free Energies -974.086116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1663 -1.0478 -0.0002 2.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1979 -72.5158 -79.5468 -10.3709 -0.0014 0.0004

Report data Creative Commons License
This HTML file Creative Commons License