GENERAL INFO

Title: /130 130_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476837
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H11BP
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: -486.851882415 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5446 -0.0009 -1.3543 4.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9718 -39.6881 -41.4934 0.0022 2.6587 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -486.851882415 Eh
Zero-point correction 0.133190 Eh
Thermal correction to Energy 0.142195 Eh
Thermal correction to Enthalpy 0.143139 Eh
Thermal correction to Gibbs Free Energy 0.100424 Eh
Sum of electronic and zero-point Energies -486.718692 Eh
Sum of electronic and thermal Energies -486.709688 Eh
Sum of electronic and thermal Enthalpies -486.708744 Eh
Sum of electronic and thermal Free Energies -486.751458 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5446 -0.0009 -1.3543 4.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9718 -39.6881 -41.4934 0.0022 2.6587 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -487.137891125 Eh

Energy Value Units
HF -487.1378911 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4631 -0.0009 -1.3373 4.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8861 -39.9909 -41.6922 0.0021 2.6375 -0.0005

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