GENERAL INFO

Title: /26 26_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474453
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H7BN4
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: -438.144234432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7101 0.0555 -2.3275 7.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3123 -54.8539 -61.3052 0.4220 -2.1436 -0.2467

JOB |

Energies

Energy Value Units
SCF Done: -438.144234432 Eh
Zero-point correction 0.132087 Eh
Thermal correction to Energy 0.140085 Eh
Thermal correction to Enthalpy 0.141029 Eh
Thermal correction to Gibbs Free Energy 0.097312 Eh
Sum of electronic and zero-point Energies -438.012148 Eh
Sum of electronic and thermal Energies -438.004149 Eh
Sum of electronic and thermal Enthalpies -438.003205 Eh
Sum of electronic and thermal Free Energies -438.046922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7101 0.0555 -2.3275 7.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3123 -54.8539 -61.3052 0.4220 -2.1436 -0.2467

JOB |

Energies

Energy Value Units
SCF Done: -438.622377752 Eh

Energy Value Units
HF -438.6223778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4937 0.0612 -2.3561 6.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8493 -55.7227 -61.7309 0.4354 -2.4471 -0.2656

Report data Creative Commons License
This HTML file Creative Commons License