GENERAL INFO

Title: 000090013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 O 1
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: -842.534358309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9788 0.4355 -0.0001 2.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2358 -56.5991 -68.0413 -6.2251 -0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -842.534351255 Eh
Zero-point correction 0.105171 Eh
Thermal correction to Energy 0.112592 Eh
Thermal correction to Enthalpy 0.113537 Eh
Thermal correction to Gibbs Free Energy 0.072595 Eh
Sum of electronic and zero-point Energies -842.429180 Eh
Sum of electronic and thermal Energies -842.421759 Eh
Sum of electronic and thermal Enthalpies -842.420815 Eh
Sum of electronic and thermal Free Energies -842.461756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9438 -0.5730 0.0001 2.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4315 -55.8173 -68.0413 5.7858 0.0001 0.0004

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