GENERAL INFO

Title: /65 65_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475382
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H23BN2
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: -566.810567853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9209 1.5171 2.5832 6.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6896 -81.0600 -97.5524 -0.7670 1.8211 -5.2348

JOB |

Energies

Energy Value Units
SCF Done: -566.810567853 Eh
Zero-point correction 0.333329 Eh
Thermal correction to Energy 0.349278 Eh
Thermal correction to Enthalpy 0.350222 Eh
Thermal correction to Gibbs Free Energy 0.291951 Eh
Sum of electronic and zero-point Energies -566.477239 Eh
Sum of electronic and thermal Energies -566.461290 Eh
Sum of electronic and thermal Enthalpies -566.460346 Eh
Sum of electronic and thermal Free Energies -566.518617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9209 1.5171 2.5832 6.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6896 -81.0600 -97.5524 -0.7670 1.8211 -5.2348

JOB |

Energies

Energy Value Units
SCF Done: -567.417941888 Eh

Energy Value Units
HF -567.4179419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8407 1.5007 2.4635 6.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6780 -81.8803 -98.3093 -0.8212 1.7280 -5.2851

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