GENERAL INFO

Title: 000014852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9097
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: -805.691843417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5225 0.5505 0.0000 1.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8975 -54.1403 -62.9967 -1.3671 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -805.691817222 Eh
Zero-point correction 0.120105 Eh
Thermal correction to Energy 0.128584 Eh
Thermal correction to Enthalpy 0.129528 Eh
Thermal correction to Gibbs Free Energy 0.086747 Eh
Sum of electronic and zero-point Energies -805.571713 Eh
Sum of electronic and thermal Energies -805.563234 Eh
Sum of electronic and thermal Enthalpies -805.562289 Eh
Sum of electronic and thermal Free Energies -805.605070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3597 1.5785 0.0000 1.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2723 -57.4992 -62.9968 2.3493 -0.0001 0.0001

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