GENERAL INFO

Title: sm4-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H8F4NO
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: -724.170665067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2654 -2.3747 -2.0226 6.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3625 -57.3374 -57.0527 -6.8927 0.9194 -1.2281

JOB |

Energies

Energy Value Units
SCF Done: -724.170665067 Eh
Zero-point correction 0.141760 Eh
Thermal correction to Energy 0.153057 Eh
Thermal correction to Enthalpy 0.154001 Eh
Thermal correction to Gibbs Free Energy 0.103588 Eh
Sum of electronic and zero-point Energies -724.028905 Eh
Sum of electronic and thermal Energies -724.017608 Eh
Sum of electronic and thermal Enthalpies -724.016664 Eh
Sum of electronic and thermal Free Energies -724.067077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2654 -2.3747 -2.0226 6.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3625 -57.3374 -57.0527 -6.8927 0.9194 -1.2281

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