GENERAL INFO

Title: 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494938
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean: Lin, Audrey
Formula: C3H15B6N6
Calculation type: Geometry optimization Minimum
Method(s): nosymm m062x
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -600.926428212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7392 0.3653 0.0111 0.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8069 -63.4477 -79.8078 -0.5355 -0.0712 0.0194

JOB |

Energies

Energy Value Units
SCF Done: -600.926428212 Eh
Zero-point correction 0.247092 Eh
Thermal correction to Energy 0.260729 Eh
Thermal correction to Enthalpy 0.261674 Eh
Thermal correction to Gibbs Free Energy 0.209539 Eh
Sum of electronic and zero-point Energies -600.679337 Eh
Sum of electronic and thermal Energies -600.665699 Eh
Sum of electronic and thermal Enthalpies -600.664755 Eh
Sum of electronic and thermal Free Energies -600.716889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7392 0.3653 0.0111 0.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8069 -63.4477 -79.8078 -0.5355 -0.0712 0.0194

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