GENERAL INFO

Title: prod5-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H7F3NO
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: -623.773089875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4962 2.9246 -5.3114 6.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3951 -49.9913 -21.7349 -1.4403 -8.6135 2.5094

JOB |

Energies

Energy Value Units
SCF Done: -623.773089874 Eh
Zero-point correction 0.125500 Eh
Thermal correction to Energy 0.136346 Eh
Thermal correction to Enthalpy 0.137290 Eh
Thermal correction to Gibbs Free Energy 0.086369 Eh
Sum of electronic and zero-point Energies -623.647590 Eh
Sum of electronic and thermal Energies -623.636744 Eh
Sum of electronic and thermal Enthalpies -623.635799 Eh
Sum of electronic and thermal Free Energies -623.686720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4962 2.9246 -5.3114 6.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3951 -49.9913 -21.7349 -1.4403 -8.6135 2.5094

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