GENERAL INFO

Title: /BDE 55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446045
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C10H10F3N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -740.593448207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9674 -1.7555 1.9191 3.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3967 -81.9930 -97.3330 6.1807 -8.6448 14.6453

JOB |

Energies

Energy Value Units
SCF Done: -740.593448207 Eh
Zero-point correction 0.187933 Eh
Thermal correction to Energy 0.199415 Eh
Thermal correction to Enthalpy 0.200359 Eh
Thermal correction to Gibbs Free Energy 0.148295 Eh
Sum of electronic and zero-point Energies -740.405515 Eh
Sum of electronic and thermal Energies -740.394034 Eh
Sum of electronic and thermal Enthalpies -740.393090 Eh
Sum of electronic and thermal Free Energies -740.445153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9674 -1.7555 1.9191 3.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3967 -81.9930 -97.3330 6.1807 -8.6448 14.6453

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