GENERAL INFO

Title: 000206524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClINO
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: -985.963711716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8335 -1.3775 0.0029 1.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9004 -105.5493 -105.6854 -7.2206 0.0098 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -985.963675629 Eh
Zero-point correction 0.143911 Eh
Thermal correction to Energy 0.156542 Eh
Thermal correction to Enthalpy 0.157486 Eh
Thermal correction to Gibbs Free Energy 0.103373 Eh
Sum of electronic and zero-point Energies -985.819765 Eh
Sum of electronic and thermal Energies -985.807134 Eh
Sum of electronic and thermal Enthalpies -985.806190 Eh
Sum of electronic and thermal Free Energies -985.860303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1825 1.5997 0.0018 1.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6166 -107.9681 -105.6865 1.6268 -0.0029 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License