GENERAL INFO

Title: 000075975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -841.560674374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2485 -1.9597 0.6846 3.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7953 -56.6121 -59.7481 -3.4807 3.3166 3.6297

JOB |

Energies

Energy Value Units
SCF Done: -841.560677024 Eh
Zero-point correction 0.095820 Eh
Thermal correction to Energy 0.104208 Eh
Thermal correction to Enthalpy 0.105152 Eh
Thermal correction to Gibbs Free Energy 0.060535 Eh
Sum of electronic and zero-point Energies -841.464857 Eh
Sum of electronic and thermal Energies -841.456469 Eh
Sum of electronic and thermal Enthalpies -841.455525 Eh
Sum of electronic and thermal Free Energies -841.500142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0966 2.1320 -0.8529 3.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1877 -56.7749 -60.3875 2.6920 -2.9878 3.6748

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