GENERAL INFO

Title: /131 131_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476853
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H23BO2P
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: -910.827796369 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2443 -0.8362 -1.6506 2.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4652 -90.4115 -107.3603 -4.1474 11.1167 -0.6396

JOB |

Energies

Energy Value Units
SCF Done: -910.827796369 Eh
Zero-point correction 0.318484 Eh
Thermal correction to Energy 0.339197 Eh
Thermal correction to Enthalpy 0.340141 Eh
Thermal correction to Gibbs Free Energy 0.268018 Eh
Sum of electronic and zero-point Energies -910.509312 Eh
Sum of electronic and thermal Energies -910.488600 Eh
Sum of electronic and thermal Enthalpies -910.487656 Eh
Sum of electronic and thermal Free Energies -910.559778 Eh

Spin

S^2

S**2 before annihilation = 0.7598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2443 -0.8362 -1.6506 2.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4652 -90.4115 -107.3603 -4.1474 11.1167 -0.6396

JOB |

Energies

Energy Value Units
SCF Done: -911.584308807 Eh

Energy Value Units
HF -911.5843088 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3473 -0.7389 -1.5128 2.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8908 -91.2435 -107.7031 -3.9241 11.5487 -0.6053

Report data Creative Commons License
This HTML file Creative Commons License