GENERAL INFO

Title: /33 33_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474626
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H18BF3IN2
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: -1427.23793407 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3369 2.3206 5.8276 8.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7101 -159.6010 -151.5546 -0.6734 15.7036 -9.2072

JOB |

Energies

Energy Value Units
SCF Done: -1427.23793407 Eh
Zero-point correction 0.332192 Eh
Thermal correction to Energy 0.356622 Eh
Thermal correction to Enthalpy 0.357566 Eh
Thermal correction to Gibbs Free Energy 0.270325 Eh
Sum of electronic and zero-point Energies -1426.905742 Eh
Sum of electronic and thermal Energies -1426.881312 Eh
Sum of electronic and thermal Enthalpies -1426.880368 Eh
Sum of electronic and thermal Free Energies -1426.967609 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3369 2.3206 5.8276 8.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7102 -159.6010 -151.5546 -0.6734 15.7036 -9.2071

JOB |

Energies

Energy Value Units
SCF Done: -1428.49019855 Eh

Energy Value Units
HF -1428.4901985 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2883 2.2548 5.7406 8.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3062 -160.2928 -152.6594 -0.1065 15.7652 -9.3780

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