GENERAL INFO

Title: prod15dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C14H8F3
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: -837.244000060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0884 2.5366 0.4545 3.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8895 -45.9045 -90.1792 -0.7615 2.8661 -0.0828

JOB |

Energies

Energy Value Units
SCF Done: -837.244000060 Eh
Zero-point correction 0.180047 Eh
Thermal correction to Energy 0.193790 Eh
Thermal correction to Enthalpy 0.194734 Eh
Thermal correction to Gibbs Free Energy 0.137309 Eh
Sum of electronic and zero-point Energies -837.063953 Eh
Sum of electronic and thermal Energies -837.050210 Eh
Sum of electronic and thermal Enthalpies -837.049266 Eh
Sum of electronic and thermal Free Energies -837.106691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0884 2.5366 0.4545 3.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8895 -45.9045 -90.1792 -0.7615 2.8661 -0.0828

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