GENERAL INFO

Title: 000008374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 O 2
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: -879.647553359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4801 2.6014 0.0418 3.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8054 -63.0046 -66.4536 6.6628 -0.6423 -0.4628

JOB |

Energies

Energy Value Units
SCF Done: -879.647550765 Eh
Zero-point correction 0.102633 Eh
Thermal correction to Energy 0.111230 Eh
Thermal correction to Enthalpy 0.112174 Eh
Thermal correction to Gibbs Free Energy 0.067443 Eh
Sum of electronic and zero-point Energies -879.544918 Eh
Sum of electronic and thermal Energies -879.536321 Eh
Sum of electronic and thermal Enthalpies -879.535377 Eh
Sum of electronic and thermal Free Energies -879.580108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4916 -2.5907 -0.0101 3.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3037 -61.2911 -66.4944 5.6495 0.0643 -0.0570

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