GENERAL INFO

Title: 000275883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2O
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: -1571.90306858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -3.8733 1.3437 4.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8069 -115.2453 -122.0778 -0.0010 0.0003 -5.5798

JOB |

Energies

Energy Value Units
SCF Done: -1571.90306479 Eh
Zero-point correction 0.202610 Eh
Thermal correction to Energy 0.217855 Eh
Thermal correction to Enthalpy 0.218799 Eh
Thermal correction to Gibbs Free Energy 0.159583 Eh
Sum of electronic and zero-point Energies -1571.700454 Eh
Sum of electronic and thermal Energies -1571.685210 Eh
Sum of electronic and thermal Enthalpies -1571.684266 Eh
Sum of electronic and thermal Free Energies -1571.743482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 3.8631 1.3729 4.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8069 -112.5050 -122.1323 0.0006 0.0000 5.9368

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