GENERAL INFO

Title: 000023436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16071
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: -997.147631251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2324 -0.5576 -0.0802 2.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6150 -83.0615 -88.2398 5.2714 -3.5937 -0.2725

JOB |

Energies

Energy Value Units
SCF Done: -997.147623964 Eh
Zero-point correction 0.171810 Eh
Thermal correction to Energy 0.183370 Eh
Thermal correction to Enthalpy 0.184314 Eh
Thermal correction to Gibbs Free Energy 0.132181 Eh
Sum of electronic and zero-point Energies -996.975814 Eh
Sum of electronic and thermal Energies -996.964254 Eh
Sum of electronic and thermal Enthalpies -996.963310 Eh
Sum of electronic and thermal Free Energies -997.015443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2177 -0.6151 0.0681 2.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8055 -82.9000 -88.2094 -5.1817 -3.5783 0.4273

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