GENERAL INFO

Title: 000224209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl3O
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: -2033.65962099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2774 1.3539 -4.1191 4.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6320 -131.5287 -123.0795 2.7495 -4.9794 -1.4544

JOB |

Energies

Energy Value Units
SCF Done: -2033.65961525 Eh
Zero-point correction 0.237028 Eh
Thermal correction to Energy 0.255260 Eh
Thermal correction to Enthalpy 0.256204 Eh
Thermal correction to Gibbs Free Energy 0.184872 Eh
Sum of electronic and zero-point Energies -2033.422587 Eh
Sum of electronic and thermal Energies -2033.404356 Eh
Sum of electronic and thermal Enthalpies -2033.403411 Eh
Sum of electronic and thermal Free Energies -2033.474743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3711 1.4114 4.0695 4.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6525 -131.4704 -121.8140 -2.3264 -5.6491 1.7304

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