GENERAL INFO

Title: /32 32_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474607
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: -993.816591068 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0741 0.4723 -1.1025 7.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9082 -126.2908 -113.1167 4.2535 4.7783 -4.7799

JOB |

Energies

Energy Value Units
SCF Done: -993.816591068 Eh
Zero-point correction 0.305483 Eh
Thermal correction to Energy 0.326256 Eh
Thermal correction to Enthalpy 0.327201 Eh
Thermal correction to Gibbs Free Energy 0.251800 Eh
Sum of electronic and zero-point Energies -993.511108 Eh
Sum of electronic and thermal Energies -993.490335 Eh
Sum of electronic and thermal Enthalpies -993.489390 Eh
Sum of electronic and thermal Free Energies -993.564791 Eh

Spin

S^2

S**2 before annihilation = 0.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0741 0.4723 -1.1025 7.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9082 -126.2908 -113.1167 4.2535 4.7783 -4.7799

JOB |

Energies

Energy Value Units
SCF Done: -994.926867070 Eh

Energy Value Units
HF -994.9268671 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0131 0.4375 -1.0391 7.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6053 -126.8021 -113.7312 4.2921 4.7891 -4.8658

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