GENERAL INFO

Title: 000145732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79120
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: -1610.17798843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1358 -1.2860 -1.3446 2.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9128 -126.7830 -111.1832 -1.2192 0.2758 1.8202

JOB |

Energies

Energy Value Units
SCF Done: -1610.17798514 Eh
Zero-point correction 0.222379 Eh
Thermal correction to Energy 0.238914 Eh
Thermal correction to Enthalpy 0.239858 Eh
Thermal correction to Gibbs Free Energy 0.176073 Eh
Sum of electronic and zero-point Energies -1609.955606 Eh
Sum of electronic and thermal Energies -1609.939071 Eh
Sum of electronic and thermal Enthalpies -1609.938127 Eh
Sum of electronic and thermal Free Energies -1610.001913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3225 0.9203 -1.4683 2.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4718 -126.3853 -111.7830 -1.2385 -2.5740 1.7371

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