GENERAL INFO

Title: /B3LYP B_C3H5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478975
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C9H9BF3
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: -673.315018853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4857 1.5345 -0.3475 9.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6115 -83.9695 -83.6975 -5.6282 -0.1201 0.4181

JOB |

Energies

Energy Value Units
SCF Done: -673.315018853 Eh
Zero-point correction 0.162301 Eh
Thermal correction to Energy 0.174630 Eh
Thermal correction to Enthalpy 0.175574 Eh
Thermal correction to Gibbs Free Energy 0.120597 Eh
Sum of electronic and zero-point Energies -673.152718 Eh
Sum of electronic and thermal Energies -673.140389 Eh
Sum of electronic and thermal Enthalpies -673.139445 Eh
Sum of electronic and thermal Free Energies -673.194422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4858 1.5345 -0.3475 9.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6114 -83.9695 -83.6975 -5.6282 -0.1201 0.4181

Report data Creative Commons License
This HTML file Creative Commons License