GENERAL INFO

Title: 000017833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11431
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: -805.671201548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1597 2.2742 0.0003 3.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2345 -56.6990 -62.9961 0.7995 -0.0010 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -805.671219435 Eh
Zero-point correction 0.120552 Eh
Thermal correction to Energy 0.128857 Eh
Thermal correction to Enthalpy 0.129801 Eh
Thermal correction to Gibbs Free Energy 0.087028 Eh
Sum of electronic and zero-point Energies -805.550667 Eh
Sum of electronic and thermal Energies -805.542363 Eh
Sum of electronic and thermal Enthalpies -805.541418 Eh
Sum of electronic and thermal Free Energies -805.584192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4090 1.8801 0.0003 3.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3913 -56.0224 -62.9964 0.2184 -0.0009 -0.0003

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