GENERAL INFO

Title: /118 118_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476563
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H14BF9O5P
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: -2028.55002313 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1487 -0.5810 -0.6807 2.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5812 -168.1163 -154.0637 8.0681 -1.8773 0.6782

JOB |

Energies

Energy Value Units
SCF Done: -2028.55002313 Eh
Zero-point correction 0.266674 Eh
Thermal correction to Energy 0.296221 Eh
Thermal correction to Enthalpy 0.297166 Eh
Thermal correction to Gibbs Free Energy 0.198503 Eh
Sum of electronic and zero-point Energies -2028.283349 Eh
Sum of electronic and thermal Energies -2028.253802 Eh
Sum of electronic and thermal Enthalpies -2028.252858 Eh
Sum of electronic and thermal Free Energies -2028.351520 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1487 -0.5810 -0.6807 2.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5812 -168.1163 -154.0637 8.0681 -1.8773 0.6782

JOB |

Energies

Energy Value Units
SCF Done: -2030.67945424 Eh

Energy Value Units
HF -2030.6794542 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3159 -0.6053 -0.6221 2.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0999 -169.3076 -154.1942 8.8861 -1.9794 0.5049

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