GENERAL INFO

Title: 000074585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42028
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: -954.793792058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5317 -2.5373 -0.1176 2.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6773 -67.0170 -71.8857 -4.6554 0.1264 -0.0185

JOB |

Energies

Energy Value Units
SCF Done: -954.793795131 Eh
Zero-point correction 0.106202 Eh
Thermal correction to Energy 0.115920 Eh
Thermal correction to Enthalpy 0.116864 Eh
Thermal correction to Gibbs Free Energy 0.070065 Eh
Sum of electronic and zero-point Energies -954.687593 Eh
Sum of electronic and thermal Energies -954.677875 Eh
Sum of electronic and thermal Enthalpies -954.676931 Eh
Sum of electronic and thermal Free Energies -954.723730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0421 2.7770 0.0057 2.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7802 -67.8292 -71.8883 -4.2719 -0.0182 -0.0412

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