GENERAL INFO

Title: /118 118_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476562
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: -2028.58004546 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1565 -0.3138 -3.3492 4.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5476 -154.4381 -147.3199 10.4811 3.0600 -9.2770

JOB |

Energies

Energy Value Units
SCF Done: -2028.58004546 Eh
Zero-point correction 0.269197 Eh
Thermal correction to Energy 0.297252 Eh
Thermal correction to Enthalpy 0.298197 Eh
Thermal correction to Gibbs Free Energy 0.202439 Eh
Sum of electronic and zero-point Energies -2028.310849 Eh
Sum of electronic and thermal Energies -2028.282793 Eh
Sum of electronic and thermal Enthalpies -2028.281849 Eh
Sum of electronic and thermal Free Energies -2028.377606 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1565 -0.3138 -3.3492 4.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5476 -154.4381 -147.3199 10.4811 3.0600 -9.2770

JOB |

Energies

Energy Value Units
SCF Done: -2030.70755895 Eh

Energy Value Units
HF -2030.707559 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3254 -0.2376 -3.5120 4.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9909 -155.3801 -148.0325 10.4870 3.6455 -9.2254

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