GENERAL INFO

Title: 000078840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -918.914789296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7920 -3.2042 -0.0003 3.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0618 -72.0258 -72.4826 -0.9925 -0.0027 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -918.914763668 Eh
Zero-point correction 0.130001 Eh
Thermal correction to Energy 0.140284 Eh
Thermal correction to Enthalpy 0.141228 Eh
Thermal correction to Gibbs Free Energy 0.093509 Eh
Sum of electronic and zero-point Energies -918.784763 Eh
Sum of electronic and thermal Energies -918.774480 Eh
Sum of electronic and thermal Enthalpies -918.773536 Eh
Sum of electronic and thermal Free Energies -918.821254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3387 3.2835 -0.0003 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1628 -71.0364 -72.4828 -0.4016 0.0028 -0.0010

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