GENERAL INFO

Title: /92 92_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476010
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H20BN2
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: -374.580459323 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 4.0632 2.0760 4.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0572 -67.9012 -61.2880 8.3409 -0.4322 -1.5166

JOB |

Energies

Energy Value Units
SCF Done: -374.580459323 Eh
Zero-point correction 0.263948 Eh
Thermal correction to Energy 0.278279 Eh
Thermal correction to Enthalpy 0.279223 Eh
Thermal correction to Gibbs Free Energy 0.221611 Eh
Sum of electronic and zero-point Energies -374.316512 Eh
Sum of electronic and thermal Energies -374.302180 Eh
Sum of electronic and thermal Enthalpies -374.301236 Eh
Sum of electronic and thermal Free Energies -374.358848 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 4.0632 2.0760 4.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0572 -67.9012 -61.2880 8.3409 -0.4322 -1.5166

JOB |

Energies

Energy Value Units
SCF Done: -374.994218275 Eh

Energy Value Units
HF -374.9942183 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0097 3.8418 2.0147 4.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0875 -68.2472 -62.0955 8.1414 -0.6156 -1.3780

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