GENERAL INFO

Title: /33 33_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474633
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H22BF3N3
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: -1072.33574622 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4509 -0.5801 -2.6605 7.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2358 -129.4731 -130.7677 12.6575 13.3458 1.5669

JOB |

Energies

Energy Value Units
SCF Done: -1072.33574622 Eh
Zero-point correction 0.359089 Eh
Thermal correction to Energy 0.383100 Eh
Thermal correction to Enthalpy 0.384044 Eh
Thermal correction to Gibbs Free Energy 0.302160 Eh
Sum of electronic and zero-point Energies -1071.976657 Eh
Sum of electronic and thermal Energies -1071.952646 Eh
Sum of electronic and thermal Enthalpies -1071.951702 Eh
Sum of electronic and thermal Free Energies -1072.033587 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4509 -0.5801 -2.6605 7.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2358 -129.4731 -130.7677 12.6575 13.3457 1.5669

JOB |

Energies

Energy Value Units
SCF Done: -1073.52712326 Eh

Energy Value Units
HF -1073.5271233 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3963 -0.5615 -2.5051 7.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9304 -130.8716 -131.4381 12.7667 13.4403 1.7159

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