GENERAL INFO

Title: /122 122_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476667
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H20BIO3P
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: -1472.30428565 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0081 0.2127 6.2569 6.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6439 -141.1929 -149.1390 -1.2423 4.0378 -5.4930

JOB |

Energies

Energy Value Units
SCF Done: -1472.30428565 Eh
Zero-point correction 0.327168 Eh
Thermal correction to Energy 0.351661 Eh
Thermal correction to Enthalpy 0.352605 Eh
Thermal correction to Gibbs Free Energy 0.266639 Eh
Sum of electronic and zero-point Energies -1471.977117 Eh
Sum of electronic and thermal Energies -1471.952625 Eh
Sum of electronic and thermal Enthalpies -1471.951681 Eh
Sum of electronic and thermal Free Energies -1472.037647 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0081 0.2127 6.2568 6.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6440 -141.1929 -149.1390 -1.2423 4.0378 -5.4930

JOB |

Energies

Energy Value Units
SCF Done: -1473.37104046 Eh

Energy Value Units
HF -1473.3710405 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0994 0.2777 6.0803 6.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2044 -142.1452 -149.9762 -1.5044 3.4455 -5.4376

Report data Creative Commons License
This HTML file Creative Commons License