GENERAL INFO

Title: /93 93_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476024
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H25BO4P
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: -1557.19805519 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4591 0.3992 5.8553 7.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6316 -165.9491 -181.4577 1.3833 -10.6114 -4.2619

JOB |

Energies

Energy Value Units
SCF Done: -1557.19805519 Eh
Zero-point correction 0.431627 Eh
Thermal correction to Energy 0.461095 Eh
Thermal correction to Enthalpy 0.462039 Eh
Thermal correction to Gibbs Free Energy 0.367174 Eh
Sum of electronic and zero-point Energies -1556.766428 Eh
Sum of electronic and thermal Energies -1556.736960 Eh
Sum of electronic and thermal Enthalpies -1556.736016 Eh
Sum of electronic and thermal Free Energies -1556.830881 Eh

Spin

S^2

S**2 before annihilation = 0.7616

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4591 0.3992 5.8553 7.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6316 -165.9492 -181.4578 1.3833 -10.6115 -4.2619

JOB |

Energies

Energy Value Units
SCF Done: -1558.64313012 Eh

Energy Value Units
HF -1558.6431301 Eh

Spin

S^2

S**2 before annihilation = 0.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5589 0.3338 5.8383 7.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9854 -167.1556 -182.1422 1.3278 -10.9708 -4.5449

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