GENERAL INFO

Title: 000020620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13725
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: -918.889990075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7329 -1.3523 1.5541 2.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9834 -66.2880 -78.3187 0.4284 5.7310 -1.6405

JOB |

Energies

Energy Value Units
SCF Done: -918.889984150 Eh
Zero-point correction 0.128915 Eh
Thermal correction to Energy 0.139486 Eh
Thermal correction to Enthalpy 0.140430 Eh
Thermal correction to Gibbs Free Energy 0.091101 Eh
Sum of electronic and zero-point Energies -918.761069 Eh
Sum of electronic and thermal Energies -918.750498 Eh
Sum of electronic and thermal Enthalpies -918.749554 Eh
Sum of electronic and thermal Free Energies -918.798883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8221 -1.3907 -1.4734 2.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7650 -65.4884 -78.4053 0.3027 5.4071 1.6536

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