GENERAL INFO

Title: /130 130_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476823
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BO4P
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: -982.601101550 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4735 3.1153 -3.9932 5.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1894 -84.2612 -103.5436 -5.8897 -1.4638 7.9396

JOB |

Energies

Energy Value Units
SCF Done: -982.601101550 Eh
Zero-point correction 0.267889 Eh
Thermal correction to Energy 0.288061 Eh
Thermal correction to Enthalpy 0.289005 Eh
Thermal correction to Gibbs Free Energy 0.218119 Eh
Sum of electronic and zero-point Energies -982.333212 Eh
Sum of electronic and thermal Energies -982.313040 Eh
Sum of electronic and thermal Enthalpies -982.312096 Eh
Sum of electronic and thermal Free Energies -982.382983 Eh

Spin

S^2

S**2 before annihilation = 0.7594

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4735 3.1154 -3.9932 5.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1894 -84.2612 -103.5436 -5.8897 -1.4638 7.9396

JOB |

Energies

Energy Value Units
SCF Done: -983.450707932 Eh

Energy Value Units
HF -983.4507079 Eh

Spin

S^2

S**2 before annihilation = 0.7591

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5025 3.1874 -3.8889 5.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7321 -85.7299 -103.9167 -6.1965 -1.6884 8.1188

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