GENERAL INFO

Title: /32 32_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474608
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H18BF3N3
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: -993.801043539 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7303 0.8249 -2.7705 7.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5088 -111.5117 -119.4886 11.9575 12.4820 5.2200

JOB |

Energies

Energy Value Units
SCF Done: -993.801043539 Eh
Zero-point correction 0.303531 Eh
Thermal correction to Energy 0.324101 Eh
Thermal correction to Enthalpy 0.325045 Eh
Thermal correction to Gibbs Free Energy 0.250662 Eh
Sum of electronic and zero-point Energies -993.497513 Eh
Sum of electronic and thermal Energies -993.476943 Eh
Sum of electronic and thermal Enthalpies -993.475999 Eh
Sum of electronic and thermal Free Energies -993.550381 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7303 0.8249 -2.7705 7.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5087 -111.5117 -119.4886 11.9575 12.4820 5.2200

JOB |

Energies

Energy Value Units
SCF Done: -994.910376792 Eh

Energy Value Units
HF -994.9103768 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6868 0.8043 -2.6642 7.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1115 -112.2870 -120.0211 11.9594 12.6546 5.1898

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