GENERAL INFO

Title: /73 73_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475589
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H19B2N4
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: -965.060375205 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3941 0.0390 5.3843 5.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5615 -121.2528 -134.9913 9.9499 -4.4980 3.4279

JOB |

Energies

Energy Value Units
SCF Done: -965.060375205 Eh
Zero-point correction 0.350797 Eh
Thermal correction to Energy 0.371110 Eh
Thermal correction to Enthalpy 0.372054 Eh
Thermal correction to Gibbs Free Energy 0.298694 Eh
Sum of electronic and zero-point Energies -964.709579 Eh
Sum of electronic and thermal Energies -964.689266 Eh
Sum of electronic and thermal Enthalpies -964.688322 Eh
Sum of electronic and thermal Free Energies -964.761682 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3941 0.0390 5.3843 5.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5615 -121.2528 -134.9913 9.9499 -4.4980 3.4279

JOB |

Energies

Energy Value Units
SCF Done: -966.085482729 Eh

Energy Value Units
HF -966.0854827 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3602 0.1007 5.1614 5.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9874 -122.8145 -135.7482 9.4269 -4.2463 3.5262

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