GENERAL INFO

Title: 000074193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -1110.36646635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4191 -0.0483 0.2977 6.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5544 -96.2326 -97.6755 -10.1359 -4.5772 -3.0436

JOB |

Energies

Energy Value Units
SCF Done: -1110.36647033 Eh
Zero-point correction 0.181556 Eh
Thermal correction to Energy 0.195009 Eh
Thermal correction to Enthalpy 0.195953 Eh
Thermal correction to Gibbs Free Energy 0.138905 Eh
Sum of electronic and zero-point Energies -1110.184915 Eh
Sum of electronic and thermal Energies -1110.171462 Eh
Sum of electronic and thermal Enthalpies -1110.170517 Eh
Sum of electronic and thermal Free Energies -1110.227565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4159 -0.3284 0.1654 6.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3525 -97.7079 -97.3109 -11.5586 3.7031 3.0960

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