GENERAL INFO

Title: 000142426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 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: -883.885987829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5906 0.9043 -1.8047 3.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4435 -69.2776 -82.7493 6.3332 -10.6557 4.0345

JOB |

Energies

Energy Value Units
SCF Done: -883.885955668 Eh
Zero-point correction 0.159794 Eh
Thermal correction to Energy 0.171376 Eh
Thermal correction to Enthalpy 0.172320 Eh
Thermal correction to Gibbs Free Energy 0.119091 Eh
Sum of electronic and zero-point Energies -883.726162 Eh
Sum of electronic and thermal Energies -883.714579 Eh
Sum of electronic and thermal Enthalpies -883.713635 Eh
Sum of electronic and thermal Free Energies -883.766864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7345 -0.7912 1.6378 3.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5298 -68.8280 -80.9328 -5.3894 9.9338 2.6347

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