GENERAL INFO

Title: prod3dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338192
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: -876.593080968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4444 3.1619 -4.8229 5.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4535 -49.3716 -86.5623 3.4280 -0.5295 15.7266

JOB |

Energies

Energy Value Units
SCF Done: -876.593080968 Eh
Zero-point correction 0.209474 Eh
Thermal correction to Energy 0.224240 Eh
Thermal correction to Enthalpy 0.225184 Eh
Thermal correction to Gibbs Free Energy 0.164629 Eh
Sum of electronic and zero-point Energies -876.383607 Eh
Sum of electronic and thermal Energies -876.368841 Eh
Sum of electronic and thermal Enthalpies -876.367897 Eh
Sum of electronic and thermal Free Energies -876.428452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4444 3.1619 -4.8229 5.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4535 -49.3716 -86.5623 3.4280 -0.5295 15.7266

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