GENERAL INFO

Title: 000275178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14Cl2O2
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: -1839.68485434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7392 -173.0487 -138.3674 -4.6346 -0.0053 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1839.68484349 Eh
Zero-point correction 0.275192 Eh
Thermal correction to Energy 0.294445 Eh
Thermal correction to Enthalpy 0.295389 Eh
Thermal correction to Gibbs Free Energy 0.225501 Eh
Sum of electronic and zero-point Energies -1839.409651 Eh
Sum of electronic and thermal Energies -1839.390398 Eh
Sum of electronic and thermal Enthalpies -1839.389454 Eh
Sum of electronic and thermal Free Energies -1839.459342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5097 -173.2774 -138.3675 -2.8062 -0.0040 0.0496

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