GENERAL INFO

Title: /34 34_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474638
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H20BN2
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: -641.083643014 Eh

Spin

S^2

S**2 before annihilation = 0.7873

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2810 -0.3094 -0.3767 1.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4936 -104.7922 -92.3597 1.5790 1.3416 -2.8310

JOB |

Energies

Energy Value Units
SCF Done: -641.083643014 Eh
Zero-point correction 0.311113 Eh
Thermal correction to Energy 0.328621 Eh
Thermal correction to Enthalpy 0.329566 Eh
Thermal correction to Gibbs Free Energy 0.260648 Eh
Sum of electronic and zero-point Energies -640.772530 Eh
Sum of electronic and thermal Energies -640.755022 Eh
Sum of electronic and thermal Enthalpies -640.754077 Eh
Sum of electronic and thermal Free Energies -640.822995 Eh

Spin

S^2

S**2 before annihilation = 0.7873

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2810 -0.3094 -0.3767 1.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4935 -104.7922 -92.3597 1.5790 1.3416 -2.8310

JOB |

Energies

Energy Value Units
SCF Done: -641.770700800 Eh

Energy Value Units
HF -641.7707008 Eh

Spin

S^2

S**2 before annihilation = 0.7856

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3710 -0.3456 -0.3708 1.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7922 -105.8788 -92.9381 1.3848 1.3669 -2.8286

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