GENERAL INFO

Title: 000089623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -1838.52722488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.7307 -0.0024 2.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5593 -162.8930 -149.5625 0.0030 0.7020 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -1838.52720140 Eh
Zero-point correction 0.257029 Eh
Thermal correction to Energy 0.277284 Eh
Thermal correction to Enthalpy 0.278228 Eh
Thermal correction to Gibbs Free Energy 0.204676 Eh
Sum of electronic and zero-point Energies -1838.270173 Eh
Sum of electronic and thermal Energies -1838.249918 Eh
Sum of electronic and thermal Enthalpies -1838.248974 Eh
Sum of electronic and thermal Free Energies -1838.322525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -2.7306 -0.0007 2.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5127 -164.5535 -149.6103 -0.0024 -1.0754 -0.0002

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