GENERAL INFO

Title: 000014853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9096
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: -805.688973954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 0.0715 0.0001 0.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5803 -52.7418 -62.9698 8.8376 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -805.688991118 Eh
Zero-point correction 0.119822 Eh
Thermal correction to Energy 0.128422 Eh
Thermal correction to Enthalpy 0.129367 Eh
Thermal correction to Gibbs Free Energy 0.086300 Eh
Sum of electronic and zero-point Energies -805.569169 Eh
Sum of electronic and thermal Energies -805.560569 Eh
Sum of electronic and thermal Enthalpies -805.559624 Eh
Sum of electronic and thermal Free Energies -805.602692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3998 -0.0029 -0.0001 0.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3214 -49.7581 -62.9692 -6.9059 0.0003 0.0002

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