GENERAL INFO

Title: /62 62_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475317
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H12BN
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: -429.377460620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4099 -0.0000 -0.7589 4.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7247 -60.4805 -69.7724 -0.0000 -0.3847 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -429.377460620 Eh
Zero-point correction 0.196417 Eh
Thermal correction to Energy 0.204665 Eh
Thermal correction to Enthalpy 0.205609 Eh
Thermal correction to Gibbs Free Energy 0.163687 Eh
Sum of electronic and zero-point Energies -429.181043 Eh
Sum of electronic and thermal Energies -429.172796 Eh
Sum of electronic and thermal Enthalpies -429.171852 Eh
Sum of electronic and thermal Free Energies -429.213774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4099 -0.0000 -0.7589 4.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7247 -60.4805 -69.7724 -0.0000 -0.3847 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -429.829667641 Eh

Energy Value Units
HF -429.8296676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2709 -0.0000 -0.7869 4.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7491 -60.7479 -70.0456 -0.0000 -0.3553 -0.0000

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