GENERAL INFO

Title: /85 85_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475826
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H9BN4
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: -439.368289071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1273 -0.1332 -0.6989 5.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5981 -49.4048 -62.8830 -2.0965 -1.5623 0.0958

JOB |

Energies

Energy Value Units
SCF Done: -439.368289071 Eh
Zero-point correction 0.155276 Eh
Thermal correction to Energy 0.163695 Eh
Thermal correction to Enthalpy 0.164639 Eh
Thermal correction to Gibbs Free Energy 0.121312 Eh
Sum of electronic and zero-point Energies -439.213013 Eh
Sum of electronic and thermal Energies -439.204594 Eh
Sum of electronic and thermal Enthalpies -439.203650 Eh
Sum of electronic and thermal Free Energies -439.246977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1273 -0.1332 -0.6989 5.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5981 -49.4048 -62.8830 -2.0965 -1.5623 0.0958

JOB |

Energies

Energy Value Units
SCF Done: -439.846848974 Eh

Energy Value Units
HF -439.846849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1402 -0.1042 -0.6008 5.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1959 -50.0407 -63.5358 -2.1330 -1.6753 -0.1112

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