GENERAL INFO

Title: 000014854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 O 1
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: -805.689221486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9439 -0.3987 0.0709 1.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4435 -49.0904 -62.9773 -7.5886 -0.0808 0.0381

JOB |

Energies

Energy Value Units
SCF Done: -805.689227483 Eh
Zero-point correction 0.119591 Eh
Thermal correction to Energy 0.128376 Eh
Thermal correction to Enthalpy 0.129320 Eh
Thermal correction to Gibbs Free Energy 0.085122 Eh
Sum of electronic and zero-point Energies -805.569636 Eh
Sum of electronic and thermal Energies -805.560852 Eh
Sum of electronic and thermal Enthalpies -805.559907 Eh
Sum of electronic and thermal Free Energies -805.604105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9800 0.2974 0.0725 1.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1638 -47.6396 -62.9759 -5.7756 0.1094 -0.0805

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