GENERAL INFO

Title: /34 34_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474647
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H12BN
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: -467.385180775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0544 2.5528 -0.0026 6.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5321 -69.7226 -75.3590 -3.5931 0.0023 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -467.385180775 Eh
Zero-point correction 0.200443 Eh
Thermal correction to Energy 0.210548 Eh
Thermal correction to Enthalpy 0.211492 Eh
Thermal correction to Gibbs Free Energy 0.163460 Eh
Sum of electronic and zero-point Energies -467.184738 Eh
Sum of electronic and thermal Energies -467.174633 Eh
Sum of electronic and thermal Enthalpies -467.173689 Eh
Sum of electronic and thermal Free Energies -467.221720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0544 2.5528 -0.0026 6.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5322 -69.7226 -75.3590 -3.5931 0.0023 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -467.882703760 Eh

Energy Value Units
HF -467.8827038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9199 2.4725 -0.0025 6.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4979 -69.8422 -75.8769 -3.6420 0.0023 -0.0032

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