GENERAL INFO

Title: /B3LYP B_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478971
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C6H4BF3I
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: -853.757852411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5868 3.0428 -0.0713 11.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2534 -90.0478 -92.6753 10.0594 -0.2004 0.0520

JOB |

Energies

Energy Value Units
SCF Done: -853.757852411 Eh
Zero-point correction 0.091009 Eh
Thermal correction to Energy 0.101131 Eh
Thermal correction to Enthalpy 0.102075 Eh
Thermal correction to Gibbs Free Energy 0.051667 Eh
Sum of electronic and zero-point Energies -853.666843 Eh
Sum of electronic and thermal Energies -853.656722 Eh
Sum of electronic and thermal Enthalpies -853.655778 Eh
Sum of electronic and thermal Free Energies -853.706186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5868 3.0428 -0.0713 11.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2534 -90.0478 -92.6753 10.0594 -0.2004 0.0520

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