GENERAL INFO

Title: /120 120_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476623
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H21BP
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: -1292.27985297 Eh

Spin

S^2

S**2 before annihilation = 0.7713

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3986 -0.2564 3.2006 5.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4577 -147.5716 -152.7527 -0.4668 5.7822 -1.0061

JOB |

Energies

Energy Value Units
SCF Done: -1292.27985297 Eh
Zero-point correction 0.381658 Eh
Thermal correction to Energy 0.403861 Eh
Thermal correction to Enthalpy 0.404805 Eh
Thermal correction to Gibbs Free Energy 0.326811 Eh
Sum of electronic and zero-point Energies -1291.898195 Eh
Sum of electronic and thermal Energies -1291.875992 Eh
Sum of electronic and thermal Enthalpies -1291.875048 Eh
Sum of electronic and thermal Free Energies -1291.953042 Eh

Spin

S^2

S**2 before annihilation = 0.7713

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3986 -0.2564 3.2006 5.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4577 -147.5716 -152.7526 -0.4668 5.7822 -1.0061

JOB |

Energies

Energy Value Units
SCF Done: -1293.40123486 Eh

Energy Value Units
HF -1293.4012349 Eh

Spin

S^2

S**2 before annihilation = 0.7704

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2286 -0.2482 3.1069 5.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7034 -148.1536 -152.9164 -0.5122 5.6840 -1.0522

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