GENERAL INFO

Title: 000094524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Cl 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: -1651.36118263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4882 -0.2820 3.2734 3.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3124 -119.5605 -137.5760 2.9096 2.8653 -2.6109

JOB |

Energies

Energy Value Units
SCF Done: -1651.36109115 Eh
Zero-point correction 0.265904 Eh
Thermal correction to Energy 0.283669 Eh
Thermal correction to Enthalpy 0.284613 Eh
Thermal correction to Gibbs Free Energy 0.218948 Eh
Sum of electronic and zero-point Energies -1651.095187 Eh
Sum of electronic and thermal Energies -1651.077423 Eh
Sum of electronic and thermal Enthalpies -1651.076478 Eh
Sum of electronic and thermal Free Energies -1651.142143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1958 -1.0348 -3.2418 3.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0230 -118.7070 -135.8490 1.3495 3.3810 1.0407

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