GENERAL INFO

Title: 000001732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/697
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: -805.689260252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1391 -2.3597 0.0000 2.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8815 -50.2221 -62.9569 -2.5309 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -805.689230498 Eh
Zero-point correction 0.119825 Eh
Thermal correction to Energy 0.128419 Eh
Thermal correction to Enthalpy 0.129363 Eh
Thermal correction to Gibbs Free Energy 0.086307 Eh
Sum of electronic and zero-point Energies -805.569405 Eh
Sum of electronic and thermal Energies -805.560811 Eh
Sum of electronic and thermal Enthalpies -805.559867 Eh
Sum of electronic and thermal Free Energies -805.602924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3740 2.2314 0.0000 2.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2734 -50.7742 -62.9559 -4.5739 0.0001 0.0000

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