GENERAL INFO

Title: /86 86_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475843
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H11BN4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -440.585178420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7144 0.9686 -1.9057 6.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4110 -57.3139 -63.0833 -6.5116 -0.5737 1.6832

JOB |

Energies

Energy Value Units
SCF Done: -440.585178420 Eh
Zero-point correction 0.179589 Eh
Thermal correction to Energy 0.188232 Eh
Thermal correction to Enthalpy 0.189176 Eh
Thermal correction to Gibbs Free Energy 0.145444 Eh
Sum of electronic and zero-point Energies -440.405589 Eh
Sum of electronic and thermal Energies -440.396946 Eh
Sum of electronic and thermal Enthalpies -440.396002 Eh
Sum of electronic and thermal Free Energies -440.439734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7144 0.9686 -1.9057 6.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4110 -57.3139 -63.0833 -6.5116 -0.5737 1.6832

JOB |

Energies

Energy Value Units
SCF Done: -441.064804961 Eh

Energy Value Units
HF -441.064805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6967 0.9997 -1.8132 6.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7462 -58.1920 -63.4483 -6.5573 -0.7433 1.4218

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