GENERAL INFO

Title: 000156483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1111.56704776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0641 1.3954 1.6399 2.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2641 -112.7284 -102.5149 -5.2816 -5.9645 -1.0377

JOB |

Energies

Energy Value Units
SCF Done: -1111.56703205 Eh
Zero-point correction 0.204346 Eh
Thermal correction to Energy 0.218777 Eh
Thermal correction to Enthalpy 0.219721 Eh
Thermal correction to Gibbs Free Energy 0.161709 Eh
Sum of electronic and zero-point Energies -1111.362686 Eh
Sum of electronic and thermal Energies -1111.348255 Eh
Sum of electronic and thermal Enthalpies -1111.347311 Eh
Sum of electronic and thermal Free Energies -1111.405323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3179 1.2256 1.4223 2.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0378 -110.7746 -101.5671 -8.4388 -5.8902 1.0028

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