GENERAL INFO

Title: 000082288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -997.182450637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5626 -3.3320 -0.3531 4.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5413 -81.8299 -94.5365 -8.9703 0.3672 -1.9115

JOB |

Energies

Energy Value Units
SCF Done: -997.182468106 Eh
Zero-point correction 0.171943 Eh
Thermal correction to Energy 0.183931 Eh
Thermal correction to Enthalpy 0.184875 Eh
Thermal correction to Gibbs Free Energy 0.133154 Eh
Sum of electronic and zero-point Energies -997.010525 Eh
Sum of electronic and thermal Energies -996.998537 Eh
Sum of electronic and thermal Enthalpies -996.997593 Eh
Sum of electronic and thermal Free Energies -997.049314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0039 2.9550 -0.1958 4.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4729 -79.0671 -93.6884 7.1525 -1.4484 -3.6564

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