GENERAL INFO

Title: /93 93_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476035
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H17BP
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: -1061.44722823 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0168 -0.1868 -4.6336 4.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4903 -114.2205 -134.5522 0.7088 -0.2578 -1.4624

JOB |

Energies

Energy Value Units
SCF Done: -1061.44722823 Eh
Zero-point correction 0.296915 Eh
Thermal correction to Energy 0.314923 Eh
Thermal correction to Enthalpy 0.315867 Eh
Thermal correction to Gibbs Free Energy 0.248019 Eh
Sum of electronic and zero-point Energies -1061.150313 Eh
Sum of electronic and thermal Energies -1061.132305 Eh
Sum of electronic and thermal Enthalpies -1061.131361 Eh
Sum of electronic and thermal Free Energies -1061.199209 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0168 -0.1868 -4.6336 4.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4903 -114.2205 -134.5522 0.7088 -0.2578 -1.4624

JOB |

Energies

Energy Value Units
SCF Done: -1062.32848161 Eh

Energy Value Units
HF -1062.3284816 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 -0.1765 -4.4896 4.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8090 -114.4975 -134.4887 0.7616 -0.2408 -1.3941

Report data Creative Commons License
This HTML file Creative Commons License