GENERAL INFO

Title: 000093682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -994.030006220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4154 0.8196 1.8578 2.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4618 -68.1637 -78.2044 -1.5280 -3.7965 -3.2702

JOB |

Energies

Energy Value Units
SCF Done: -994.029976810 Eh
Zero-point correction 0.133836 Eh
Thermal correction to Energy 0.145156 Eh
Thermal correction to Enthalpy 0.146100 Eh
Thermal correction to Gibbs Free Energy 0.095965 Eh
Sum of electronic and zero-point Energies -993.896141 Eh
Sum of electronic and thermal Energies -993.884821 Eh
Sum of electronic and thermal Enthalpies -993.883876 Eh
Sum of electronic and thermal Free Energies -993.934011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5781 -0.9628 1.6467 2.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4748 -68.0921 -79.1541 -1.1736 4.2950 3.4352

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