GENERAL INFO

Title: 000184653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112523
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: -842.527636557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6886 1.2362 0.0001 2.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3888 -57.7440 -68.0150 -3.1656 0.0005 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -842.527644380 Eh
Zero-point correction 0.105231 Eh
Thermal correction to Energy 0.112656 Eh
Thermal correction to Enthalpy 0.113600 Eh
Thermal correction to Gibbs Free Energy 0.072625 Eh
Sum of electronic and zero-point Energies -842.422414 Eh
Sum of electronic and thermal Energies -842.414988 Eh
Sum of electronic and thermal Enthalpies -842.414044 Eh
Sum of electronic and thermal Free Energies -842.455019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7142 1.2006 0.0001 2.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9446 -57.5623 -68.0150 -2.5195 0.0006 -0.0003

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