GENERAL INFO

Title: /30 30_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474556
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H9BN2
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: -406.055675225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0753 -1.5664 -1.3538 7.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3047 -53.6325 -62.5398 4.9296 1.9134 1.8385

JOB |

Energies

Energy Value Units
SCF Done: -406.055675225 Eh
Zero-point correction 0.154341 Eh
Thermal correction to Energy 0.162681 Eh
Thermal correction to Enthalpy 0.163625 Eh
Thermal correction to Gibbs Free Energy 0.120165 Eh
Sum of electronic and zero-point Energies -405.901334 Eh
Sum of electronic and thermal Energies -405.892994 Eh
Sum of electronic and thermal Enthalpies -405.892050 Eh
Sum of electronic and thermal Free Energies -405.935510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0753 -1.5664 -1.3538 7.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3047 -53.6325 -62.5398 4.9296 1.9134 1.8385

JOB |

Energies

Energy Value Units
SCF Done: -406.492386196 Eh

Energy Value Units
HF -406.4923862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9171 -1.5096 -1.3055 7.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4518 -54.0335 -63.0530 5.0386 1.9535 1.8748

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