GENERAL INFO

Title: 000076984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 O 2
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: -880.835753792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2682 -0.0065 0.0005 0.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5784 -61.6674 -68.3096 5.3527 0.0008 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -880.835753785 Eh
Zero-point correction 0.123662 Eh
Thermal correction to Energy 0.133405 Eh
Thermal correction to Enthalpy 0.134349 Eh
Thermal correction to Gibbs Free Energy 0.088839 Eh
Sum of electronic and zero-point Energies -880.712091 Eh
Sum of electronic and thermal Energies -880.702349 Eh
Sum of electronic and thermal Enthalpies -880.701404 Eh
Sum of electronic and thermal Free Energies -880.746915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2682 -0.0065 0.0005 0.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4003 -61.6679 -68.3096 5.3523 0.0006 0.0004

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