GENERAL INFO

Title: sm0-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H5F3NO
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: -546.338947439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9601 -0.2749 -1.4615 6.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4645 -30.0886 -41.2737 -7.7395 1.6129 -2.7736

JOB |

Energies

Energy Value Units
SCF Done: -546.338947439 Eh
Zero-point correction 0.091801 Eh
Thermal correction to Energy 0.099539 Eh
Thermal correction to Enthalpy 0.100483 Eh
Thermal correction to Gibbs Free Energy 0.059276 Eh
Sum of electronic and zero-point Energies -546.247147 Eh
Sum of electronic and thermal Energies -546.239409 Eh
Sum of electronic and thermal Enthalpies -546.238465 Eh
Sum of electronic and thermal Free Energies -546.279672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9601 -0.2749 -1.4615 6.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4645 -30.0886 -41.2737 -7.7395 1.6129 -2.7736

Report data Creative Commons License
This HTML file Creative Commons License