GENERAL INFO

Title: 000299140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClO
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: -1073.29589885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6922 4.6726 0.2878 4.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9178 -94.8349 -105.5463 -8.6948 0.5567 -1.8144

JOB |

Energies

Energy Value Units
SCF Done: -1073.29588431 Eh
Zero-point correction 0.184478 Eh
Thermal correction to Energy 0.196922 Eh
Thermal correction to Enthalpy 0.197866 Eh
Thermal correction to Gibbs Free Energy 0.144957 Eh
Sum of electronic and zero-point Energies -1073.111406 Eh
Sum of electronic and thermal Energies -1073.098962 Eh
Sum of electronic and thermal Enthalpies -1073.098018 Eh
Sum of electronic and thermal Free Energies -1073.150927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4463 4.3302 0.2156 4.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2080 -90.4090 -105.0533 8.1061 1.3394 2.7622

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