GENERAL INFO

Title: 000255039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2NO
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: -1548.71465224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1988 0.5476 -0.0005 3.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2350 -118.0567 -115.2797 2.1847 0.0008 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -1548.71465530 Eh
Zero-point correction 0.163836 Eh
Thermal correction to Energy 0.177665 Eh
Thermal correction to Enthalpy 0.178609 Eh
Thermal correction to Gibbs Free Energy 0.122787 Eh
Sum of electronic and zero-point Energies -1548.550819 Eh
Sum of electronic and thermal Energies -1548.536991 Eh
Sum of electronic and thermal Enthalpies -1548.536046 Eh
Sum of electronic and thermal Free Energies -1548.591868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1934 -0.5785 -0.0005 3.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1930 -118.4808 -115.2797 2.9676 -0.0014 -0.0062

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