GENERAL INFO

Title: 000183957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1573.30755740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7788 0.5142 1.4950 3.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5691 -113.0341 -115.7754 -12.8110 0.5367 -0.2615

JOB |

Energies

Energy Value Units
SCF Done: -1573.30753562 Eh
Zero-point correction 0.237118 Eh
Thermal correction to Energy 0.254493 Eh
Thermal correction to Enthalpy 0.255437 Eh
Thermal correction to Gibbs Free Energy 0.191643 Eh
Sum of electronic and zero-point Energies -1573.070418 Eh
Sum of electronic and thermal Energies -1573.053043 Eh
Sum of electronic and thermal Enthalpies -1573.052098 Eh
Sum of electronic and thermal Free Energies -1573.115893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8918 -0.3296 1.3227 3.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9776 -111.1634 -115.7958 -13.1002 -0.1317 -0.7127

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