GENERAL INFO

Title: 000138905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -920.049992714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3034 1.4506 -0.0003 3.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4927 -63.0303 -74.4032 -11.1417 0.0012 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -920.049981686 Eh
Zero-point correction 0.152039 Eh
Thermal correction to Energy 0.163058 Eh
Thermal correction to Enthalpy 0.164002 Eh
Thermal correction to Gibbs Free Energy 0.115034 Eh
Sum of electronic and zero-point Energies -919.897943 Eh
Sum of electronic and thermal Energies -919.886923 Eh
Sum of electronic and thermal Enthalpies -919.885979 Eh
Sum of electronic and thermal Free Energies -919.934948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4542 1.0394 0.0003 3.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4046 -60.1800 -74.4037 9.9165 0.0009 0.0005

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