GENERAL INFO

Title: 000292872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO2
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: -1241.77920989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2567 -1.4598 1.6021 2.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7204 -121.0212 -121.8931 3.4742 -2.5925 1.9849

JOB |

Energies

Energy Value Units
SCF Done: -1241.77918395 Eh
Zero-point correction 0.209168 Eh
Thermal correction to Energy 0.224725 Eh
Thermal correction to Enthalpy 0.225670 Eh
Thermal correction to Gibbs Free Energy 0.165016 Eh
Sum of electronic and zero-point Energies -1241.570015 Eh
Sum of electronic and thermal Energies -1241.554458 Eh
Sum of electronic and thermal Enthalpies -1241.553514 Eh
Sum of electronic and thermal Free Energies -1241.614168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9773 -2.3068 -0.0038 2.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5094 -122.4016 -119.4690 -8.1048 -0.0234 -0.0897

Report data Creative Commons License
This HTML file Creative Commons License