GENERAL INFO

Title: /28 28_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474504
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H21BN3
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: -886.709298606 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2461 -0.0049 5.4855 6.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5546 -118.6161 -129.2671 0.0070 6.8763 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -886.709298606 Eh
Zero-point correction 0.359246 Eh
Thermal correction to Energy 0.378339 Eh
Thermal correction to Enthalpy 0.379283 Eh
Thermal correction to Gibbs Free Energy 0.309965 Eh
Sum of electronic and zero-point Energies -886.350052 Eh
Sum of electronic and thermal Energies -886.330960 Eh
Sum of electronic and thermal Enthalpies -886.330015 Eh
Sum of electronic and thermal Free Energies -886.399333 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2461 -0.0049 5.4855 6.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5546 -118.6161 -129.2671 0.0070 6.8763 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -887.652420289 Eh

Energy Value Units
HF -887.6524203 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1036 -0.0048 5.2209 6.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5802 -119.3540 -130.3178 0.0066 6.5874 -0.0200

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