GENERAL INFO

Title: 000261522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O2
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: -1219.64012558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2388 -0.7189 0.6322 4.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6589 -112.0144 -114.8333 20.6457 -10.3287 0.2859

JOB |

Energies

Energy Value Units
SCF Done: -1219.64010683 Eh
Zero-point correction 0.190800 Eh
Thermal correction to Energy 0.206049 Eh
Thermal correction to Enthalpy 0.206993 Eh
Thermal correction to Gibbs Free Energy 0.145080 Eh
Sum of electronic and zero-point Energies -1219.449307 Eh
Sum of electronic and thermal Energies -1219.434058 Eh
Sum of electronic and thermal Enthalpies -1219.433114 Eh
Sum of electronic and thermal Free Energies -1219.495027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2352 0.9729 0.0139 4.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4025 -113.7613 -113.9988 23.8526 0.0227 -0.0506

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