GENERAL INFO

Title: 000251983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O
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: -1144.62798472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6588 1.5272 -0.0113 2.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0875 -105.4410 -111.1007 13.4665 0.0623 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1144.62797040 Eh
Zero-point correction 0.189622 Eh
Thermal correction to Energy 0.203836 Eh
Thermal correction to Enthalpy 0.204780 Eh
Thermal correction to Gibbs Free Energy 0.149071 Eh
Sum of electronic and zero-point Energies -1144.438348 Eh
Sum of electronic and thermal Energies -1144.424135 Eh
Sum of electronic and thermal Enthalpies -1144.423191 Eh
Sum of electronic and thermal Free Energies -1144.478899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5323 -1.6541 0.0113 2.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4764 -103.4387 -111.1001 -17.1576 -0.0577 0.0099

Report data Creative Commons License
This HTML file Creative Commons License