GENERAL INFO

Title: 000036678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -1609.00474386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3485 -0.4484 -0.5316 2.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9355 -110.7901 -114.6923 -7.3006 3.8901 -1.0738

JOB |

Energies

Energy Value Units
SCF Done: -1609.00470972 Eh
Zero-point correction 0.200498 Eh
Thermal correction to Energy 0.216554 Eh
Thermal correction to Enthalpy 0.217498 Eh
Thermal correction to Gibbs Free Energy 0.153429 Eh
Sum of electronic and zero-point Energies -1608.804212 Eh
Sum of electronic and thermal Energies -1608.788156 Eh
Sum of electronic and thermal Enthalpies -1608.787212 Eh
Sum of electronic and thermal Free Energies -1608.851281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3476 0.3809 0.5860 2.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8551 -110.9315 -112.2071 3.6813 -5.3438 -2.9873

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