GENERAL INFO

Title: /131 131_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476859
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H17BP
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: -604.675663924 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 0.1451 -4.5203 4.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6037 -59.6555 -71.7559 -0.0797 0.0310 0.6678

JOB |

Energies

Energy Value Units
SCF Done: -604.675663924 Eh
Zero-point correction 0.220364 Eh
Thermal correction to Energy 0.233234 Eh
Thermal correction to Enthalpy 0.234178 Eh
Thermal correction to Gibbs Free Energy 0.181416 Eh
Sum of electronic and zero-point Energies -604.455300 Eh
Sum of electronic and thermal Energies -604.442430 Eh
Sum of electronic and thermal Enthalpies -604.441486 Eh
Sum of electronic and thermal Free Energies -604.494248 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 0.1451 -4.5203 4.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6037 -59.6555 -71.7559 -0.0797 0.0310 0.6678

JOB |

Energies

Energy Value Units
SCF Done: -605.085176337 Eh

Energy Value Units
HF -605.0851763 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0088 0.1409 -4.4723 4.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1378 -60.0771 -71.7182 -0.0698 0.0597 0.6085

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