GENERAL INFO

Title: 000219158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClNO
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: -859.722645030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4515 0.2034 0.0000 1.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5654 -56.1444 -68.3962 4.8799 0.0012 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -859.722648591 Eh
Zero-point correction 0.113383 Eh
Thermal correction to Energy 0.122496 Eh
Thermal correction to Enthalpy 0.123440 Eh
Thermal correction to Gibbs Free Energy 0.078470 Eh
Sum of electronic and zero-point Energies -859.609265 Eh
Sum of electronic and thermal Energies -859.600153 Eh
Sum of electronic and thermal Enthalpies -859.599209 Eh
Sum of electronic and thermal Free Energies -859.644179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4547 0.1776 0.0000 1.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6486 -55.9619 -68.3961 4.5941 0.0013 0.0013

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