GENERAL INFO

Title: /21 21_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477211
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H8BN2O
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: -518.673253518 Eh

Spin

S^2

S**2 before annihilation = 0.7956

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1585 0.0001 0.0006 12.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9927 -56.0465 -73.4120 -0.0001 0.0000 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -518.673253518 Eh
Zero-point correction 0.155044 Eh
Thermal correction to Energy 0.164762 Eh
Thermal correction to Enthalpy 0.165706 Eh
Thermal correction to Gibbs Free Energy 0.118293 Eh
Sum of electronic and zero-point Energies -518.518210 Eh
Sum of electronic and thermal Energies -518.508491 Eh
Sum of electronic and thermal Enthalpies -518.507547 Eh
Sum of electronic and thermal Free Energies -518.554960 Eh

Spin

S^2

S**2 before annihilation = 0.7956

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1585 0.0001 0.0006 12.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9927 -56.0465 -73.4120 -0.0001 0.0000 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -519.238261809 Eh

Energy Value Units
HF -519.2382618 Eh

Spin

S^2

S**2 before annihilation = 0.7920

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3880 0.0001 0.0005 12.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7067 -55.9642 -74.1719 -0.0001 0.0001 -0.0053

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