GENERAL INFO

Title: sm3dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338080
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: -876.599502550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5399 -11.3310 -0.6213 12.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8419 -26.6032 -92.0870 19.3613 -0.5690 -1.9319

JOB |

Energies

Energy Value Units
SCF Done: -876.599502550 Eh
Zero-point correction 0.209849 Eh
Thermal correction to Energy 0.224581 Eh
Thermal correction to Enthalpy 0.225526 Eh
Thermal correction to Gibbs Free Energy 0.165060 Eh
Sum of electronic and zero-point Energies -876.389654 Eh
Sum of electronic and thermal Energies -876.374921 Eh
Sum of electronic and thermal Enthalpies -876.373977 Eh
Sum of electronic and thermal Free Energies -876.434443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5399 -11.3310 -0.6213 12.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8419 -26.6032 -92.0870 19.3613 -0.5690 -1.9319

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