GENERAL INFO

Title: 000220741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Cl2NO
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: -1319.09730397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5650 -0.9589 0.0006 2.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9920 -71.4272 -79.8989 -1.8198 0.0010 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1319.09730765 Eh
Zero-point correction 0.103808 Eh
Thermal correction to Energy 0.114172 Eh
Thermal correction to Enthalpy 0.115116 Eh
Thermal correction to Gibbs Free Energy 0.066764 Eh
Sum of electronic and zero-point Energies -1318.993500 Eh
Sum of electronic and thermal Energies -1318.983136 Eh
Sum of electronic and thermal Enthalpies -1318.982192 Eh
Sum of electronic and thermal Free Energies -1319.030543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5856 -0.9015 0.0002 2.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0851 -71.3403 -79.8989 2.6564 -0.0002 0.0000

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