GENERAL INFO

Title: 000275632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173569
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: -1571.89247296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1563 1.6926 -0.2699 2.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3868 -113.5655 -123.3157 -3.5395 0.7806 -1.6250

JOB |

Energies

Energy Value Units
SCF Done: -1571.89244959 Eh
Zero-point correction 0.201199 Eh
Thermal correction to Energy 0.217121 Eh
Thermal correction to Enthalpy 0.218065 Eh
Thermal correction to Gibbs Free Energy 0.153294 Eh
Sum of electronic and zero-point Energies -1571.691251 Eh
Sum of electronic and thermal Energies -1571.675328 Eh
Sum of electronic and thermal Enthalpies -1571.674384 Eh
Sum of electronic and thermal Free Energies -1571.739156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1457 -1.7212 0.0013 2.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3762 -113.9705 -123.5756 -3.9404 -0.1971 0.0925

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