GENERAL INFO

Title: 000189666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 O 3
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: -916.715341716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3479 -0.8287 -0.0002 2.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9684 -49.2345 -67.4852 11.0085 -0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -916.715300637 Eh
Zero-point correction 0.099504 Eh
Thermal correction to Energy 0.109044 Eh
Thermal correction to Enthalpy 0.109988 Eh
Thermal correction to Gibbs Free Energy 0.065015 Eh
Sum of electronic and zero-point Energies -916.615797 Eh
Sum of electronic and thermal Energies -916.606256 Eh
Sum of electronic and thermal Enthalpies -916.605312 Eh
Sum of electronic and thermal Free Energies -916.650286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2294 -1.1077 -0.0002 2.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9575 -47.1250 -67.4855 8.2819 0.0001 -0.0006

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