GENERAL INFO

Title: 000251670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Cl2NO2
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: -1394.22340096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1558 0.0004 -0.0558 4.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6845 -85.7151 -82.3984 0.0022 -0.1934 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1394.22340093 Eh
Zero-point correction 0.107746 Eh
Thermal correction to Energy 0.118291 Eh
Thermal correction to Enthalpy 0.119235 Eh
Thermal correction to Gibbs Free Energy 0.070167 Eh
Sum of electronic and zero-point Energies -1394.115655 Eh
Sum of electronic and thermal Energies -1394.105110 Eh
Sum of electronic and thermal Enthalpies -1394.104166 Eh
Sum of electronic and thermal Free Energies -1394.153234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1558 -0.0003 0.0542 4.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4343 -85.7150 -82.3987 -0.0025 0.1732 0.0002

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