GENERAL INFO

Title: 000037494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1612.60078011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7625 3.4369 -0.3387 3.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4558 -121.2869 -123.8066 8.1283 6.6301 0.5121

JOB |

Energies

Energy Value Units
SCF Done: -1612.60066098 Eh
Zero-point correction 0.268937 Eh
Thermal correction to Energy 0.285606 Eh
Thermal correction to Enthalpy 0.286550 Eh
Thermal correction to Gibbs Free Energy 0.222641 Eh
Sum of electronic and zero-point Energies -1612.331724 Eh
Sum of electronic and thermal Energies -1612.315055 Eh
Sum of electronic and thermal Enthalpies -1612.314111 Eh
Sum of electronic and thermal Free Energies -1612.378020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7117 -2.5345 -2.3826 3.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4891 -122.7289 -120.8003 1.0422 -10.2841 1.2044

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