GENERAL INFO

Title: 000245110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl3FNO
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: -2185.75743813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7065 0.3262 -2.8030 3.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8691 -138.7131 -145.4657 1.9917 -10.8478 3.3358

JOB |

Energies

Energy Value Units
SCF Done: -2185.75744258 Eh
Zero-point correction 0.200579 Eh
Thermal correction to Energy 0.219706 Eh
Thermal correction to Enthalpy 0.220650 Eh
Thermal correction to Gibbs Free Energy 0.151458 Eh
Sum of electronic and zero-point Energies -2185.556864 Eh
Sum of electronic and thermal Energies -2185.537737 Eh
Sum of electronic and thermal Enthalpies -2185.536793 Eh
Sum of electronic and thermal Free Energies -2185.605985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7806 0.4632 -2.7371 3.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3008 -139.0589 -146.2688 1.9904 -9.5414 3.9798

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