GENERAL INFO

Title: 000238617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145347
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: -1571.88648693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4547 -3.7163 0.1756 4.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3085 -112.8639 -123.3898 5.1610 0.0166 -1.0921

JOB |

Energies

Energy Value Units
SCF Done: -1571.88648165 Eh
Zero-point correction 0.201316 Eh
Thermal correction to Energy 0.217199 Eh
Thermal correction to Enthalpy 0.218143 Eh
Thermal correction to Gibbs Free Energy 0.154217 Eh
Sum of electronic and zero-point Energies -1571.685166 Eh
Sum of electronic and thermal Energies -1571.669283 Eh
Sum of electronic and thermal Enthalpies -1571.668338 Eh
Sum of electronic and thermal Free Energies -1571.732264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4834 3.7014 -0.0236 4.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2621 -112.6771 -123.5094 8.1675 -0.2403 0.4491

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