GENERAL INFO

Title: /91 91_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476000
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H14BN2
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: -256.783849470 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9067 -4.0523 0.3450 4.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4052 -43.8562 -40.4029 -13.9503 2.5264 1.4131

JOB |

Energies

Energy Value Units
SCF Done: -256.783849470 Eh
Zero-point correction 0.179571 Eh
Thermal correction to Energy 0.190007 Eh
Thermal correction to Enthalpy 0.190951 Eh
Thermal correction to Gibbs Free Energy 0.143613 Eh
Sum of electronic and zero-point Energies -256.604278 Eh
Sum of electronic and thermal Energies -256.593842 Eh
Sum of electronic and thermal Enthalpies -256.592898 Eh
Sum of electronic and thermal Free Energies -256.640236 Eh

Spin

S^2

S**2 before annihilation = 0.7534

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9067 -4.0523 0.3450 4.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4052 -43.8562 -40.4029 -13.9503 2.5264 1.4131

JOB |

Energies

Energy Value Units
SCF Done: -257.071994135 Eh

Energy Value Units
HF -257.0719941 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9224 -3.8447 0.3249 4.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0649 -44.3128 -40.9051 -13.5435 2.4978 1.4034

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