GENERAL INFO

Title: /141 141_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477066
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H23BN3
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: -887.874623037 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0514 -0.3958 5.4518 5.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3495 -130.4669 -140.6647 0.9576 -2.4445 -13.7564

JOB |

Energies

Energy Value Units
SCF Done: -887.874623037 Eh
Zero-point correction 0.376681 Eh
Thermal correction to Energy 0.398363 Eh
Thermal correction to Enthalpy 0.399307 Eh
Thermal correction to Gibbs Free Energy 0.323653 Eh
Sum of electronic and zero-point Energies -887.497942 Eh
Sum of electronic and thermal Energies -887.476260 Eh
Sum of electronic and thermal Enthalpies -887.475316 Eh
Sum of electronic and thermal Free Energies -887.550970 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0514 -0.3958 5.4518 5.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3495 -130.4669 -140.6647 0.9576 -2.4446 -13.7564

JOB |

Energies

Energy Value Units
SCF Done: -888.820382346 Eh

Energy Value Units
HF -888.8203823 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0632 -0.5555 5.1870 5.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0695 -131.6772 -141.3518 1.0398 -2.3691 -14.1305

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