GENERAL INFO

Title: 000259755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClN2O
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: -1182.61642443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7320 -1.7223 0.0010 1.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4031 -115.0602 -115.3093 12.5949 0.0028 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1182.61638011 Eh
Zero-point correction 0.193492 Eh
Thermal correction to Energy 0.207725 Eh
Thermal correction to Enthalpy 0.208669 Eh
Thermal correction to Gibbs Free Energy 0.150024 Eh
Sum of electronic and zero-point Energies -1182.422888 Eh
Sum of electronic and thermal Energies -1182.408655 Eh
Sum of electronic and thermal Enthalpies -1182.407711 Eh
Sum of electronic and thermal Free Energies -1182.466356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5861 1.7775 0.0010 1.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3168 -113.5572 -115.3086 15.6118 -0.0023 -0.0008

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