GENERAL INFO

Title: /125 125_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476732
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H24BN2
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: -529.286338499 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2716 -0.9986 3.4954 3.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6660 -86.8772 -87.9574 4.7726 -3.3186 1.6904

JOB |

Energies

Energy Value Units
SCF Done: -529.286338499 Eh
Zero-point correction 0.339139 Eh
Thermal correction to Energy 0.355220 Eh
Thermal correction to Enthalpy 0.356164 Eh
Thermal correction to Gibbs Free Energy 0.293889 Eh
Sum of electronic and zero-point Energies -528.947200 Eh
Sum of electronic and thermal Energies -528.931119 Eh
Sum of electronic and thermal Enthalpies -528.930175 Eh
Sum of electronic and thermal Free Energies -528.992450 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2716 -0.9986 3.4954 3.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6660 -86.8772 -87.9574 4.7726 -3.3186 1.6904

JOB |

Energies

Energy Value Units
SCF Done: -529.856907095 Eh

Energy Value Units
HF -529.8569071 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3432 -0.9384 3.3642 3.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4506 -87.6407 -88.3966 4.8934 -3.3026 1.5862

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