GENERAL INFO

Title: /41 41_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474824
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H22BN2
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: -566.167956187 Eh

Spin

S^2

S**2 before annihilation = 0.7924

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9997 -0.5147 -0.1900 2.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2447 -96.7784 -83.8679 2.3365 -0.1431 -0.5393

JOB |

Energies

Energy Value Units
SCF Done: -566.167956187 Eh
Zero-point correction 0.317846 Eh
Thermal correction to Energy 0.335550 Eh
Thermal correction to Enthalpy 0.336494 Eh
Thermal correction to Gibbs Free Energy 0.269401 Eh
Sum of electronic and zero-point Energies -565.850110 Eh
Sum of electronic and thermal Energies -565.832406 Eh
Sum of electronic and thermal Enthalpies -565.831462 Eh
Sum of electronic and thermal Free Energies -565.898555 Eh

Spin

S^2

S**2 before annihilation = 0.7924

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9997 -0.5147 -0.1900 2.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2447 -96.7784 -83.8679 2.3365 -0.1431 -0.5393

JOB |

Energies

Energy Value Units
SCF Done: -566.778071934 Eh

Energy Value Units
HF -566.7780719 Eh

Spin

S^2

S**2 before annihilation = 0.7911

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9479 -0.4788 -0.2151 2.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6142 -97.2690 -84.4814 2.5363 0.0642 -0.4826

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