GENERAL INFO

Title: prod4dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H10F3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -876.591242433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3425 4.8885 -0.1612 5.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2872 -48.4855 -91.3120 -0.1130 -0.8674 -0.4498

JOB |

Energies

Energy Value Units
SCF Done: -876.591242433 Eh
Zero-point correction 0.209458 Eh
Thermal correction to Energy 0.224265 Eh
Thermal correction to Enthalpy 0.225209 Eh
Thermal correction to Gibbs Free Energy 0.163929 Eh
Sum of electronic and zero-point Energies -876.381784 Eh
Sum of electronic and thermal Energies -876.366978 Eh
Sum of electronic and thermal Enthalpies -876.366034 Eh
Sum of electronic and thermal Free Energies -876.427314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3425 4.8885 -0.1612 5.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2872 -48.4855 -91.3120 -0.1130 -0.8674 -0.4498

Report data Creative Commons License
This HTML file Creative Commons License