GENERAL INFO

Title: /14 14_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474196
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H7BN3O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD UPBE1PBE UM062X - Grimme-D3(BJ)
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: -572.805106185 Eh

Spin

S^2

S**2 before annihilation = 0.7793

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8705 -0.0000 -0.0000 10.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0280 -69.3955 -74.9727 0.0000 -0.0001 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -572.805106185 Eh
Zero-point correction 0.149181 Eh
Thermal correction to Energy 0.158908 Eh
Thermal correction to Enthalpy 0.159852 Eh
Thermal correction to Gibbs Free Energy 0.112535 Eh
Sum of electronic and zero-point Energies -572.655925 Eh
Sum of electronic and thermal Energies -572.646198 Eh
Sum of electronic and thermal Enthalpies -572.645254 Eh
Sum of electronic and thermal Free Energies -572.692572 Eh

Spin

S^2

S**2 before annihilation = 0.7793

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8705 -0.0000 -0.0000 10.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0280 -69.3955 -74.9727 0.0000 -0.0001 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -573.428606512 Eh

Energy Value Units
HF -573.4286065 Eh

Spin

S^2

S**2 before annihilation = 0.7759

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2118 -0.0000 -0.0000 11.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2274 -69.3003 -75.5115 0.0000 -0.0001 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -572.985837050 Eh

Energy Value Units
HF -572.9858371 Eh

Spin

S^2

S**2 before annihilation = 0.7759

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3202 -0.0000 -0.0000 10.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0210 -69.3904 -75.6105 0.0000 -0.0001 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -573.407170493 Eh

Energy Value Units
HF -573.4071705 Eh

Spin

S^2

S**2 before annihilation = 0.7744

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0396 -0.0000 -0.0000 11.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1034 -69.5936 -76.2325 0.0000 -0.0001 -0.0062

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