GENERAL INFO

Title: /27 27_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474479
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H10BN4
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: -744.489533790 Eh

Spin

S^2

S**2 before annihilation = 0.7671

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9024 -0.1845 -0.0002 3.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0286 -93.7257 -108.3704 6.4747 0.0014 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -744.489533790 Eh
Zero-point correction 0.217437 Eh
Thermal correction to Energy 0.230154 Eh
Thermal correction to Enthalpy 0.231098 Eh
Thermal correction to Gibbs Free Energy 0.176661 Eh
Sum of electronic and zero-point Energies -744.272096 Eh
Sum of electronic and thermal Energies -744.259380 Eh
Sum of electronic and thermal Enthalpies -744.258435 Eh
Sum of electronic and thermal Free Energies -744.312873 Eh

Spin

S^2

S**2 before annihilation = 0.7671

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9024 -0.1845 -0.0002 3.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0286 -93.7257 -108.3704 6.4747 0.0014 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -745.280414327 Eh

Energy Value Units
HF -745.2804143 Eh

Spin

S^2

S**2 before annihilation = 0.7671

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7902 -0.1374 -0.0002 3.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1035 -94.1596 -109.1314 6.3628 0.0014 -0.0021

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