GENERAL INFO

Title: 000079192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51547
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: -805.689311219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4409 -0.5865 0.0006 1.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7381 -47.6875 -62.9898 -0.5579 -0.0003 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -805.689306538 Eh
Zero-point correction 0.119752 Eh
Thermal correction to Energy 0.128384 Eh
Thermal correction to Enthalpy 0.129329 Eh
Thermal correction to Gibbs Free Energy 0.086116 Eh
Sum of electronic and zero-point Energies -805.569555 Eh
Sum of electronic and thermal Energies -805.560922 Eh
Sum of electronic and thermal Enthalpies -805.559978 Eh
Sum of electronic and thermal Free Energies -805.603190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4144 0.6477 0.0000 1.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6419 -47.8303 -62.9896 -1.1608 0.0012 -0.0047

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