GENERAL INFO

Title: /33 33_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474628
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BF3N2
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: -898.051280152 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7008 -2.0110 0.1536 7.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8884 -96.7978 -104.4100 2.9722 3.7558 -0.0270

JOB |

Energies

Energy Value Units
SCF Done: -898.051280152 Eh
Zero-point correction 0.239628 Eh
Thermal correction to Energy 0.256178 Eh
Thermal correction to Enthalpy 0.257122 Eh
Thermal correction to Gibbs Free Energy 0.189775 Eh
Sum of electronic and zero-point Energies -897.811652 Eh
Sum of electronic and thermal Energies -897.795102 Eh
Sum of electronic and thermal Enthalpies -897.794158 Eh
Sum of electronic and thermal Free Energies -897.861506 Eh

Spin

S^2

S**2 before annihilation = 0.7618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7008 -2.0110 0.1536 7.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8884 -96.7978 -104.4100 2.9722 3.7558 -0.0270

JOB |

Energies

Energy Value Units
SCF Done: -899.051012664 Eh

Energy Value Units
HF -899.0510127 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6569 -1.9358 0.1201 7.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4862 -97.4834 -104.9767 3.1067 3.7781 0.1466

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