GENERAL INFO

Title: /25 25_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474437
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H9BN
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -427.483129762 Eh

Spin

S^2

S**2 before annihilation = 0.7926

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2894 -0.0000 -0.0000 2.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3050 -57.5769 -69.6544 -0.0000 0.0000 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -427.483129762 Eh
Zero-point correction 0.160409 Eh
Thermal correction to Energy 0.169204 Eh
Thermal correction to Enthalpy 0.170148 Eh
Thermal correction to Gibbs Free Energy 0.125544 Eh
Sum of electronic and zero-point Energies -427.322721 Eh
Sum of electronic and thermal Energies -427.313925 Eh
Sum of electronic and thermal Enthalpies -427.312981 Eh
Sum of electronic and thermal Free Energies -427.357586 Eh

Spin

S^2

S**2 before annihilation = 0.7926

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2894 -0.0000 -0.0000 2.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3050 -57.5769 -69.6544 -0.0000 0.0000 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -427.936905890 Eh

Energy Value Units
HF -427.9369059 Eh

Spin

S^2

S**2 before annihilation = 0.7913

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2354 -0.0000 -0.0000 2.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0842 -57.6385 -70.3918 -0.0000 0.0001 0.0005

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