GENERAL INFO

Title: /34 34_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474637
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: -641.033977126 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6147 -3.4928 -2.3809 5.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9304 -90.6667 -97.0001 2.7076 -4.5864 1.9028

JOB |

Energies

Energy Value Units
SCF Done: -641.033977126 Eh
Zero-point correction 0.309002 Eh
Thermal correction to Energy 0.326580 Eh
Thermal correction to Enthalpy 0.327524 Eh
Thermal correction to Gibbs Free Energy 0.261158 Eh
Sum of electronic and zero-point Energies -640.724975 Eh
Sum of electronic and thermal Energies -640.707397 Eh
Sum of electronic and thermal Enthalpies -640.706453 Eh
Sum of electronic and thermal Free Energies -640.772819 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6147 -3.4928 -2.3809 5.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9304 -90.6667 -97.0001 2.7076 -4.5864 1.9028

JOB |

Energies

Energy Value Units
SCF Done: -641.722129981 Eh

Energy Value Units
HF -641.72213 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4961 -3.3623 -2.3498 5.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3570 -91.3205 -97.5931 3.0280 -4.5690 2.0103

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