GENERAL INFO

Title: 000262409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClN2O3
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: -1217.63054524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2362 0.7051 -1.0790 2.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8461 -107.1373 -106.7984 5.2986 -6.7959 1.4258

JOB |

Energies

Energy Value Units
SCF Done: -1217.63052953 Eh
Zero-point correction 0.164390 Eh
Thermal correction to Energy 0.178353 Eh
Thermal correction to Enthalpy 0.179297 Eh
Thermal correction to Gibbs Free Energy 0.121924 Eh
Sum of electronic and zero-point Energies -1217.466140 Eh
Sum of electronic and thermal Energies -1217.452177 Eh
Sum of electronic and thermal Enthalpies -1217.451233 Eh
Sum of electronic and thermal Free Energies -1217.508605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9791 1.6579 -0.0063 2.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0473 -105.0734 -105.6392 -7.1425 -0.0071 -0.0753

Report data Creative Commons License
This HTML file Creative Commons License