GENERAL INFO

Title: /100 100_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474108
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BIO3P
Calculation type: Geometry optimization TS
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: -1241.46105000 Eh

Spin

S^2

S**2 before annihilation = 0.7817

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7455 1.9711 3.3525 6.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7169 -110.9627 -118.4542 0.7989 -0.7471 -4.6237

JOB |

Energies

Energy Value Units
SCF Done: -1241.46105000 Eh
Zero-point correction 0.242589 Eh
Thermal correction to Energy 0.261783 Eh
Thermal correction to Enthalpy 0.262728 Eh
Thermal correction to Gibbs Free Energy 0.188284 Eh
Sum of electronic and zero-point Energies -1241.218461 Eh
Sum of electronic and thermal Energies -1241.199267 Eh
Sum of electronic and thermal Enthalpies -1241.198322 Eh
Sum of electronic and thermal Free Energies -1241.272766 Eh

Spin

S^2

S**2 before annihilation = 0.7817

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7455 1.9711 3.3525 6.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7169 -110.9627 -118.4542 0.7989 -0.7471 -4.6237

JOB |

Energies

Energy Value Units
SCF Done: -1242.29081905 Eh

Energy Value Units
HF -1242.2908191 Eh

Spin

S^2

S**2 before annihilation = 0.7826

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5836 1.9834 3.1770 5.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5379 -111.5427 -118.9701 0.5254 -0.6388 -4.7206

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