GENERAL INFO

Title: /118 118_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476559
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BF9O7P
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: -2218.14678327 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8752 -0.7013 1.1162 3.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0502 -178.4828 -169.9413 -4.4533 -4.2007 -3.5859

JOB |

Energies

Energy Value Units
SCF Done: -2218.14678327 Eh
Zero-point correction 0.305549 Eh
Thermal correction to Energy 0.338584 Eh
Thermal correction to Enthalpy 0.339528 Eh
Thermal correction to Gibbs Free Energy 0.231290 Eh
Sum of electronic and zero-point Energies -2217.841234 Eh
Sum of electronic and thermal Energies -2217.808199 Eh
Sum of electronic and thermal Enthalpies -2217.807255 Eh
Sum of electronic and thermal Free Energies -2217.915494 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8752 -0.7014 1.1162 3.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0502 -178.4828 -169.9413 -4.4533 -4.2007 -3.5859

JOB |

Energies

Energy Value Units
SCF Done: -2220.49484073 Eh

Energy Value Units
HF -2220.4948407 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9612 -0.5785 1.3326 3.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7466 -179.6433 -170.5788 -4.4458 -5.1433 -3.7145

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