GENERAL INFO

Title: /41 41_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474825
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H22BN2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 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: -566.134836190 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0759 1.6860 1.5885 7.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2157 -95.1038 -84.0627 12.0648 1.5008 -0.9582

JOB |

Energies

Energy Value Units
SCF Done: -566.134836190 Eh
Zero-point correction 0.315611 Eh
Thermal correction to Energy 0.333647 Eh
Thermal correction to Enthalpy 0.334591 Eh
Thermal correction to Gibbs Free Energy 0.267633 Eh
Sum of electronic and zero-point Energies -565.819225 Eh
Sum of electronic and thermal Energies -565.801189 Eh
Sum of electronic and thermal Enthalpies -565.800245 Eh
Sum of electronic and thermal Free Energies -565.867203 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0759 1.6860 1.5885 7.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2157 -95.1038 -84.0627 12.0648 1.5008 -0.9582

JOB |

Energies

Energy Value Units
SCF Done: -566.745856529 Eh

Energy Value Units
HF -566.7458565 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0074 1.6274 1.5816 7.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2912 -95.8935 -84.6739 11.6994 1.3762 -0.8604

JOB |

Energies

Energy Value Units
SCF Done: -566.135398253 Eh
Zero-point correction 0.315674 Eh
Thermal correction to Energy 0.333597 Eh
Thermal correction to Enthalpy 0.334541 Eh
Thermal correction to Gibbs Free Energy 0.268234 Eh
Sum of electronic and zero-point Energies -565.819724 Eh
Sum of electronic and thermal Energies -565.801801 Eh
Sum of electronic and thermal Enthalpies -565.800857 Eh
Sum of electronic and thermal Free Energies -565.867164 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3364 4.6954 1.3369 7.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3629 -101.8652 -85.1617 12.2456 0.6847 -4.5338

JOB |

Energies

Energy Value Units
SCF Done: -566.746865864 Eh

Energy Value Units
HF -566.7468659 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2643 4.6007 1.3607 7.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7909 -102.3781 -85.8104 12.0405 0.4855 -4.4123

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