GENERAL INFO

Title: 000247039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2
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: -1459.89905551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8025 1.0816 -0.6761 2.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4566 -107.8667 -102.3842 -6.4535 -6.2177 -0.4567

JOB |

Energies

Energy Value Units
SCF Done: -1459.89901904 Eh
Zero-point correction 0.214657 Eh
Thermal correction to Energy 0.229130 Eh
Thermal correction to Enthalpy 0.230074 Eh
Thermal correction to Gibbs Free Energy 0.170975 Eh
Sum of electronic and zero-point Energies -1459.684362 Eh
Sum of electronic and thermal Energies -1459.669889 Eh
Sum of electronic and thermal Enthalpies -1459.668945 Eh
Sum of electronic and thermal Free Energies -1459.728044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6205 0.9093 1.1933 2.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3619 -104.2213 -103.3792 7.2797 -2.5130 -1.8655

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