GENERAL INFO

Title: 000087405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Cl 2 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: -1645.87328407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2304 0.1431 -0.0018 1.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0378 -135.7304 -123.6759 2.6808 0.0081 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1645.87327737 Eh
Zero-point correction 0.184185 Eh
Thermal correction to Energy 0.199935 Eh
Thermal correction to Enthalpy 0.200879 Eh
Thermal correction to Gibbs Free Energy 0.139711 Eh
Sum of electronic and zero-point Energies -1645.689092 Eh
Sum of electronic and thermal Energies -1645.673342 Eh
Sum of electronic and thermal Enthalpies -1645.672398 Eh
Sum of electronic and thermal Free Energies -1645.733566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2338 0.1084 0.0019 1.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0817 -135.5662 -123.6759 -3.8513 0.0094 0.0016

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