GENERAL INFO

Title: 000007477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -918.890649014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5797 1.1317 -0.0009 6.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7262 -67.2014 -72.5474 8.1623 -0.0040 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -918.890628620 Eh
Zero-point correction 0.130290 Eh
Thermal correction to Energy 0.140544 Eh
Thermal correction to Enthalpy 0.141488 Eh
Thermal correction to Gibbs Free Energy 0.093477 Eh
Sum of electronic and zero-point Energies -918.760339 Eh
Sum of electronic and thermal Energies -918.750085 Eh
Sum of electronic and thermal Enthalpies -918.749141 Eh
Sum of electronic and thermal Free Energies -918.797151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6588 0.4910 -0.0004 6.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7882 -68.7734 -72.5482 -9.5104 -0.0038 0.0003

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