GENERAL INFO

Title: sm5-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H11F3NO2
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: -891.844175156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2874 -2.6558 1.9117 8.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2481 -59.4071 -80.4645 7.0961 1.2337 12.9394

JOB |

Energies

Energy Value Units
SCF Done: -891.844175156 Eh
Zero-point correction 0.206406 Eh
Thermal correction to Energy 0.221513 Eh
Thermal correction to Enthalpy 0.222458 Eh
Thermal correction to Gibbs Free Energy 0.162804 Eh
Sum of electronic and zero-point Energies -891.637769 Eh
Sum of electronic and thermal Energies -891.622662 Eh
Sum of electronic and thermal Enthalpies -891.621718 Eh
Sum of electronic and thermal Free Energies -891.681371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2874 -2.6558 1.9117 8.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2481 -59.4071 -80.4645 7.0961 1.2337 12.9394

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