GENERAL INFO

Title: /B3LYP B_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478965
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H5BF3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -556.546102783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8825 0.0004 -0.0689 5.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7313 -61.6035 -66.2186 -0.0009 0.0986 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -556.546102783 Eh
Zero-point correction 0.101243 Eh
Thermal correction to Energy 0.109752 Eh
Thermal correction to Enthalpy 0.110696 Eh
Thermal correction to Gibbs Free Energy 0.066013 Eh
Sum of electronic and zero-point Energies -556.444859 Eh
Sum of electronic and thermal Energies -556.436351 Eh
Sum of electronic and thermal Enthalpies -556.435407 Eh
Sum of electronic and thermal Free Energies -556.480089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8825 0.0004 -0.0689 5.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7313 -61.6035 -66.2186 -0.0009 0.0986 -0.0001

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