GENERAL INFO

Title: 000288459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl2O2
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: -1648.24210626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5654 0.2254 -1.0757 1.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8444 -115.1097 -131.4782 0.2293 -0.6970 12.3638

JOB |

Energies

Energy Value Units
SCF Done: -1648.24203648 Eh
Zero-point correction 0.227711 Eh
Thermal correction to Energy 0.245081 Eh
Thermal correction to Enthalpy 0.246026 Eh
Thermal correction to Gibbs Free Energy 0.180566 Eh
Sum of electronic and zero-point Energies -1648.014325 Eh
Sum of electronic and thermal Energies -1647.996955 Eh
Sum of electronic and thermal Enthalpies -1647.996011 Eh
Sum of electronic and thermal Free Energies -1648.061471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5724 0.8395 0.7026 1.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8367 -133.6153 -113.0238 -0.2484 -0.3320 -10.7458

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