GENERAL INFO

Title: 000154384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -1612.12306350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5952 0.0232 -0.1073 0.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4377 -120.0329 -128.7817 0.6044 12.2779 1.6904

JOB |

Energies

Energy Value Units
SCF Done: -1612.12307036 Eh
Zero-point correction 0.237987 Eh
Thermal correction to Energy 0.254606 Eh
Thermal correction to Enthalpy 0.255550 Eh
Thermal correction to Gibbs Free Energy 0.191793 Eh
Sum of electronic and zero-point Energies -1611.885083 Eh
Sum of electronic and thermal Energies -1611.868464 Eh
Sum of electronic and thermal Enthalpies -1611.867520 Eh
Sum of electronic and thermal Free Energies -1611.931278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5967 0.0987 -0.0242 0.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0777 -122.1196 -128.6864 -3.9101 11.2540 4.0979

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