GENERAL INFO

Title: /118 118_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476564
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H14BF9O5P
Calculation type: Geometry optimization TS
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: -2028.54138522 Eh

Spin

S^2

S**2 before annihilation = 0.7789

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3320 0.2270 0.6843 0.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1682 -158.0162 -154.2891 -5.6004 -11.2091 4.2879

JOB |

Energies

Energy Value Units
SCF Done: -2028.54138522 Eh
Zero-point correction 0.267256 Eh
Thermal correction to Energy 0.295173 Eh
Thermal correction to Enthalpy 0.296117 Eh
Thermal correction to Gibbs Free Energy 0.204275 Eh
Sum of electronic and zero-point Energies -2028.274130 Eh
Sum of electronic and thermal Energies -2028.246212 Eh
Sum of electronic and thermal Enthalpies -2028.245268 Eh
Sum of electronic and thermal Free Energies -2028.337110 Eh

Spin

S^2

S**2 before annihilation = 0.7789

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3320 0.2270 0.6843 0.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1682 -158.0162 -154.2891 -5.6004 -11.2091 4.2879

JOB |

Energies

Energy Value Units
SCF Done: -2030.66915283 Eh

Energy Value Units
HF -2030.6691528 Eh

Spin

S^2

S**2 before annihilation = 0.7783

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3377 0.0122 0.6795 0.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6987 -158.7653 -154.4633 -5.2205 -11.6753 3.9897

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