GENERAL INFO

Title: /91 91_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475996
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: H5BN
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: -82.4570298424 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9103 0.0000 0.8184 5.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5609 -15.0223 -15.8511 -0.0000 -0.9147 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -82.4570298424 Eh
Zero-point correction 0.058328 Eh
Thermal correction to Energy 0.062186 Eh
Thermal correction to Enthalpy 0.063130 Eh
Thermal correction to Gibbs Free Energy 0.034402 Eh
Sum of electronic and zero-point Energies -82.398702 Eh
Sum of electronic and thermal Energies -82.394844 Eh
Sum of electronic and thermal Enthalpies -82.393900 Eh
Sum of electronic and thermal Free Energies -82.422628 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9103 0.0000 0.8184 5.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5609 -15.0223 -15.8511 -0.0000 -0.9147 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -82.5541520614 Eh

Energy Value Units
HF -82.5541521 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6626 0.0000 0.8455 5.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7732 -15.3625 -16.3899 -0.0000 -0.9083 -0.0000

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