GENERAL INFO

Title: /33 33_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474632
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: -1072.35290066 Eh

Spin

S^2

S**2 before annihilation = 0.7607

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7564 -1.5831 -1.9755 7.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7958 -126.0687 -123.8298 9.3912 3.7280 1.5658

JOB |

Energies

Energy Value Units
SCF Done: -1072.35290066 Eh
Zero-point correction 0.361696 Eh
Thermal correction to Energy 0.385547 Eh
Thermal correction to Enthalpy 0.386491 Eh
Thermal correction to Gibbs Free Energy 0.301990 Eh
Sum of electronic and zero-point Energies -1071.991205 Eh
Sum of electronic and thermal Energies -1071.967354 Eh
Sum of electronic and thermal Enthalpies -1071.966410 Eh
Sum of electronic and thermal Free Energies -1072.050911 Eh

Spin

S^2

S**2 before annihilation = 0.7607

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7564 -1.5831 -1.9755 7.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7957 -126.0687 -123.8298 9.3912 3.7280 1.5658

JOB |

Energies

Energy Value Units
SCF Done: -1073.54488807 Eh

Energy Value Units
HF -1073.5448881 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7163 -1.6093 -1.9017 7.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5387 -126.9876 -124.7135 9.0444 3.7144 1.7216

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