GENERAL INFO

Title: 12__h_fnmeimidazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477543
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H6BFN2
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
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: -390.193449136 Eh

Energy Value Units
HF -390.1934491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0542 5.7618 1.5505 6.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1747 -31.7008 -49.6547 10.9588 2.2079 1.9873

JOB |

Energies

Energy Value Units
SCF Done: -390.193449136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0542 5.7618 1.5505 6.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1747 -31.7008 -49.6547 10.9588 2.2079 1.9873

JOB |

Energies

Energy Value Units
SCF Done: -390.193449136 Eh
Zero-point correction 0.102937 Eh
Thermal correction to Energy 0.110528 Eh
Thermal correction to Enthalpy 0.111473 Eh
Thermal correction to Gibbs Free Energy 0.070752 Eh
Sum of electronic and zero-point Energies -390.090512 Eh
Sum of electronic and thermal Energies -390.082921 Eh
Sum of electronic and thermal Enthalpies -390.081977 Eh
Sum of electronic and thermal Free Energies -390.122697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0542 5.7618 1.5505 6.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1747 -31.7008 -49.6547 10.9588 2.2079 1.9873

Report data Creative Commons License
This HTML file Creative Commons License