GENERAL INFO

Title: 000242723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClNO2
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: -934.913815795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3259 2.0976 -0.0013 2.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2634 -71.5534 -70.6025 -14.3013 0.0024 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -934.913870264 Eh
Zero-point correction 0.117787 Eh
Thermal correction to Energy 0.128111 Eh
Thermal correction to Enthalpy 0.129056 Eh
Thermal correction to Gibbs Free Energy 0.080419 Eh
Sum of electronic and zero-point Energies -934.796083 Eh
Sum of electronic and thermal Energies -934.785759 Eh
Sum of electronic and thermal Enthalpies -934.784815 Eh
Sum of electronic and thermal Free Energies -934.833451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 2.1227 0.0013 2.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9392 -65.8701 -70.6031 15.0958 0.0024 -0.0001

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