GENERAL INFO

Title: /47 47_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474959
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H23BN3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -735.603242770 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3967 1.1045 1.9721 5.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1280 -119.5592 -102.2827 -1.7738 -0.0772 0.0191

JOB |

Energies

Energy Value Units
SCF Done: -735.603242770 Eh
Zero-point correction 0.350731 Eh
Thermal correction to Energy 0.370147 Eh
Thermal correction to Enthalpy 0.371092 Eh
Thermal correction to Gibbs Free Energy 0.300694 Eh
Sum of electronic and zero-point Energies -735.252512 Eh
Sum of electronic and thermal Energies -735.233095 Eh
Sum of electronic and thermal Enthalpies -735.232151 Eh
Sum of electronic and thermal Free Energies -735.302549 Eh

Spin

S^2

S**2 before annihilation = 0.7607

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3967 1.1045 1.9721 5.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1280 -119.5592 -102.2827 -1.7738 -0.0772 0.0191

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