GENERAL INFO

Title: /106 106_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476313
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H31BN3
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: -1045.00894791 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1869 -1.3183 -3.5724 3.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4444 -150.6430 -170.7438 -2.6973 2.5377 2.9092

JOB |

Energies

Energy Value Units
SCF Done: -1045.00894791 Eh
Zero-point correction 0.494248 Eh
Thermal correction to Energy 0.521061 Eh
Thermal correction to Enthalpy 0.522005 Eh
Thermal correction to Gibbs Free Energy 0.433241 Eh
Sum of electronic and zero-point Energies -1044.514700 Eh
Sum of electronic and thermal Energies -1044.487887 Eh
Sum of electronic and thermal Enthalpies -1044.486943 Eh
Sum of electronic and thermal Free Energies -1044.575707 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1869 -1.3183 -3.5724 3.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4444 -150.6430 -170.7438 -2.6973 2.5377 2.9092

JOB |

Energies

Energy Value Units
SCF Done: -1046.12022802 Eh

Energy Value Units
HF -1046.120228 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2110 -1.3233 -3.4709 3.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2608 -151.6570 -171.5524 -2.8067 2.4623 2.7776

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