GENERAL INFO

Title: /122 122_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476655
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H23BO7P
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: -1438.85639156 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9037 -2.3682 0.5620 2.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4350 -131.5910 -140.0788 -3.5696 3.9307 -2.8790

JOB |

Energies

Energy Value Units
SCF Done: -1438.85639156 Eh
Zero-point correction 0.369557 Eh
Thermal correction to Energy 0.397484 Eh
Thermal correction to Enthalpy 0.398428 Eh
Thermal correction to Gibbs Free Energy 0.308381 Eh
Sum of electronic and zero-point Energies -1438.486835 Eh
Sum of electronic and thermal Energies -1438.458908 Eh
Sum of electronic and thermal Enthalpies -1438.457964 Eh
Sum of electronic and thermal Free Energies -1438.548011 Eh

Spin

S^2

S**2 before annihilation = 0.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9037 -2.3682 0.5620 2.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4350 -131.5910 -140.0788 -3.5696 3.9307 -2.8790

JOB |

Energies

Energy Value Units
SCF Done: -1440.23317383 Eh

Energy Value Units
HF -1440.2331738 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8775 -2.2977 0.3540 2.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8650 -132.8834 -140.7581 -3.9878 4.0741 -2.9389

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