GENERAL INFO

Title: 000244222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149400
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: -1571.88957004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7372 3.4154 -2.5654 5.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7812 -118.7620 -121.4753 -9.0477 6.1710 -2.9915

JOB |

Energies

Energy Value Units
SCF Done: -1571.88957580 Eh
Zero-point correction 0.201114 Eh
Thermal correction to Energy 0.216140 Eh
Thermal correction to Enthalpy 0.217084 Eh
Thermal correction to Gibbs Free Energy 0.156555 Eh
Sum of electronic and zero-point Energies -1571.688462 Eh
Sum of electronic and thermal Energies -1571.673436 Eh
Sum of electronic and thermal Enthalpies -1571.672491 Eh
Sum of electronic and thermal Free Energies -1571.733021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1293 4.6049 -0.0422 5.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4081 -112.3506 -123.3874 -12.7596 -0.2117 0.5276

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