GENERAL INFO

Title: /100 100_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474106
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BIO3P
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: -1241.47029550 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3644 -1.9833 -3.1261 3.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4568 -111.4550 -121.0531 0.9428 0.8050 -3.9571

JOB |

Energies

Energy Value Units
SCF Done: -1241.47029550 Eh
Zero-point correction 0.242367 Eh
Thermal correction to Energy 0.262570 Eh
Thermal correction to Enthalpy 0.263514 Eh
Thermal correction to Gibbs Free Energy 0.185211 Eh
Sum of electronic and zero-point Energies -1241.227929 Eh
Sum of electronic and thermal Energies -1241.207726 Eh
Sum of electronic and thermal Enthalpies -1241.206782 Eh
Sum of electronic and thermal Free Energies -1241.285084 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3644 -1.9833 -3.1261 3.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4568 -111.4549 -121.0531 0.9428 0.8050 -3.9571

JOB |

Energies

Energy Value Units
SCF Done: -1242.30114206 Eh

Energy Value Units
HF -1242.3011421 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1824 -1.9992 -2.9769 3.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3951 -112.0682 -121.5861 1.1571 0.6518 -3.9392

Report data Creative Commons License
This HTML file Creative Commons License