GENERAL INFO

Title: 000277975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2NO3
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: -1662.13227826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1084 -0.3288 0.0015 4.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0718 -123.9023 -120.2356 -23.7114 -0.0089 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1662.13231627 Eh
Zero-point correction 0.187016 Eh
Thermal correction to Energy 0.202638 Eh
Thermal correction to Enthalpy 0.203582 Eh
Thermal correction to Gibbs Free Energy 0.142674 Eh
Sum of electronic and zero-point Energies -1661.945300 Eh
Sum of electronic and thermal Energies -1661.929679 Eh
Sum of electronic and thermal Enthalpies -1661.928734 Eh
Sum of electronic and thermal Free Energies -1661.989642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1168 -0.1978 -0.0015 4.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4952 -125.3900 -120.2360 23.6382 -0.0066 -0.0019

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