GENERAL INFO

Title: 000274878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6ClNO
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: -935.886204461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3160 2.8994 0.0004 5.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7867 -68.2394 -79.4361 -12.1831 -0.0007 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -935.886185956 Eh
Zero-point correction 0.126605 Eh
Thermal correction to Energy 0.135990 Eh
Thermal correction to Enthalpy 0.136934 Eh
Thermal correction to Gibbs Free Energy 0.091586 Eh
Sum of electronic and zero-point Energies -935.759581 Eh
Sum of electronic and thermal Energies -935.750196 Eh
Sum of electronic and thermal Enthalpies -935.749252 Eh
Sum of electronic and thermal Free Energies -935.794600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5620 -2.4944 0.0004 5.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6215 -65.5184 -79.4367 -10.6349 0.0000 0.0003

Report data Creative Commons License
This HTML file Creative Commons License