GENERAL INFO

Title: 000183960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1610.07861025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5495 0.0804 -0.0166 1.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1223 -114.9588 -120.3628 -12.7912 -0.4852 0.3511

JOB |

Energies

Energy Value Units
SCF Done: -1610.07859843 Eh
Zero-point correction 0.217628 Eh
Thermal correction to Energy 0.234870 Eh
Thermal correction to Enthalpy 0.235814 Eh
Thermal correction to Gibbs Free Energy 0.172339 Eh
Sum of electronic and zero-point Energies -1609.860970 Eh
Sum of electronic and thermal Energies -1609.843729 Eh
Sum of electronic and thermal Enthalpies -1609.842785 Eh
Sum of electronic and thermal Free Energies -1609.906259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5515 -0.0291 0.0046 1.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3214 -114.0866 -120.3794 -12.8562 0.0170 -0.0009

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