GENERAL INFO

Title: 000130491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 3 O 1
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: -2149.05619318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9186 1.7431 0.0002 2.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3207 -158.4897 -151.9564 3.6975 0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2149.05624950 Eh
Zero-point correction 0.279990 Eh
Thermal correction to Energy 0.299062 Eh
Thermal correction to Enthalpy 0.300006 Eh
Thermal correction to Gibbs Free Energy 0.231511 Eh
Sum of electronic and zero-point Energies -2148.776260 Eh
Sum of electronic and thermal Energies -2148.757188 Eh
Sum of electronic and thermal Enthalpies -2148.756244 Eh
Sum of electronic and thermal Free Energies -2148.824739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7046 -1.9525 0.0002 2.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4069 -156.7981 -151.9564 6.1775 -0.0007 0.0000

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