GENERAL INFO

Title: 000087459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55893
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: -880.808306934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0633 4.0596 -0.0003 5.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7648 -57.0309 -68.3067 3.2189 0.0012 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -880.808255033 Eh
Zero-point correction 0.123811 Eh
Thermal correction to Energy 0.133453 Eh
Thermal correction to Enthalpy 0.134397 Eh
Thermal correction to Gibbs Free Energy 0.088751 Eh
Sum of electronic and zero-point Energies -880.684444 Eh
Sum of electronic and thermal Energies -880.674802 Eh
Sum of electronic and thermal Enthalpies -880.673858 Eh
Sum of electronic and thermal Free Energies -880.719504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5734 3.6184 0.0003 5.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7556 -55.2990 -68.3065 -1.2402 0.0012 -0.0004

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