GENERAL INFO

Title: /118 118_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476573
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BF9IO3P
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: -2251.56091415 Eh

Spin

S^2

S**2 before annihilation = 0.7821

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4654 0.2838 2.3340 2.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4894 -184.7807 -177.2861 2.8192 10.4471 -3.2566

JOB |

Energies

Energy Value Units
SCF Done: -2251.56091415 Eh
Zero-point correction 0.260781 Eh
Thermal correction to Energy 0.289003 Eh
Thermal correction to Enthalpy 0.289947 Eh
Thermal correction to Gibbs Free Energy 0.190991 Eh
Sum of electronic and zero-point Energies -2251.300134 Eh
Sum of electronic and thermal Energies -2251.271911 Eh
Sum of electronic and thermal Enthalpies -2251.270967 Eh
Sum of electronic and thermal Free Energies -2251.369923 Eh

Spin

S^2

S**2 before annihilation = 0.7821

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4654 0.2838 2.3340 2.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4894 -184.7807 -177.2861 2.8192 10.4471 -3.2566

JOB |

Energies

Energy Value Units
SCF Done: -2253.60104757 Eh

Energy Value Units
HF -2253.6010476 Eh

Spin

S^2

S**2 before annihilation = 0.7831

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2185 0.2307 2.2611 2.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9874 -185.4825 -177.6809 2.5041 9.9553 -3.3676

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