GENERAL INFO

Title: /79 79_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475689
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H18BN3
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: -542.377058282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4527 0.0192 -0.8516 5.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1067 -81.3882 -81.8204 0.7491 -0.3873 -3.9721

JOB |

Energies

Energy Value Units
SCF Done: -542.377058282 Eh
Zero-point correction 0.271468 Eh
Thermal correction to Energy 0.285904 Eh
Thermal correction to Enthalpy 0.286848 Eh
Thermal correction to Gibbs Free Energy 0.230115 Eh
Sum of electronic and zero-point Energies -542.105590 Eh
Sum of electronic and thermal Energies -542.091154 Eh
Sum of electronic and thermal Enthalpies -542.090210 Eh
Sum of electronic and thermal Free Energies -542.146943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4527 0.0192 -0.8516 5.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1067 -81.3882 -81.8204 0.7491 -0.3873 -3.9721

JOB |

Energies

Energy Value Units
SCF Done: -542.960690070 Eh

Energy Value Units
HF -542.9606901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4899 0.0257 -0.7967 5.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7298 -82.1906 -82.3886 0.8550 -0.1964 -4.2602

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