GENERAL INFO

Title: /130 130_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476826
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H17BO2P
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: -793.001894038 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4286 -1.3381 -1.4435 3.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2615 -71.5666 -86.8635 -0.5520 12.5246 -4.0823

JOB |

Energies

Energy Value Units
SCF Done: -793.001894038 Eh
Zero-point correction 0.230802 Eh
Thermal correction to Energy 0.247997 Eh
Thermal correction to Enthalpy 0.248941 Eh
Thermal correction to Gibbs Free Energy 0.183357 Eh
Sum of electronic and zero-point Energies -792.771092 Eh
Sum of electronic and thermal Energies -792.753897 Eh
Sum of electronic and thermal Enthalpies -792.752953 Eh
Sum of electronic and thermal Free Energies -792.818537 Eh

Spin

S^2

S**2 before annihilation = 0.7587

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4286 -1.3381 -1.4435 3.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2615 -71.5666 -86.8635 -0.5520 12.5246 -4.0823

JOB |

Energies

Energy Value Units
SCF Done: -793.635672735 Eh

Energy Value Units
HF -793.6356727 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5036 -1.1925 -1.3108 3.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3892 -72.1109 -87.2366 -0.3232 12.7745 -4.0037

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