GENERAL INFO

Title: 000013410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10046
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: -918.891886265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2180 -0.0061 1.8820 2.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9099 -61.1823 -79.0794 -0.0166 4.0201 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -918.891886766 Eh
Zero-point correction 0.128668 Eh
Thermal correction to Energy 0.138450 Eh
Thermal correction to Enthalpy 0.139394 Eh
Thermal correction to Gibbs Free Energy 0.091965 Eh
Sum of electronic and zero-point Energies -918.763219 Eh
Sum of electronic and thermal Energies -918.753437 Eh
Sum of electronic and thermal Enthalpies -918.752493 Eh
Sum of electronic and thermal Free Energies -918.799922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2270 0.0127 -1.8714 2.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3361 -61.1826 -78.9260 0.0341 -4.7206 0.0689

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