GENERAL INFO

Title: 000009447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -954.813202222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5592 0.9463 -0.0170 1.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7862 -66.8570 -71.7679 12.5150 -0.0914 -0.3403

JOB |

Energies

Energy Value Units
SCF Done: -954.813150874 Eh
Zero-point correction 0.106809 Eh
Thermal correction to Energy 0.116118 Eh
Thermal correction to Enthalpy 0.117062 Eh
Thermal correction to Gibbs Free Energy 0.071722 Eh
Sum of electronic and zero-point Energies -954.706342 Eh
Sum of electronic and thermal Energies -954.697033 Eh
Sum of electronic and thermal Enthalpies -954.696088 Eh
Sum of electronic and thermal Free Energies -954.741429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3964 -1.0255 0.0032 1.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5296 -63.1111 -71.7711 -11.6371 0.0149 -0.0026

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