GENERAL INFO

Title: /2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_Br_PARALLEL_TS_ferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6017
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C20H38BrF2FeN4O
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 5

JOB |

Energies

Energy Value Units
SCF Done: -5115.43319011 Eh

Spin

S^2

S**2 before annihilation = 6.1400

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1676 3.4639 -0.1446 9.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9382 -173.0500 -156.0073 -6.7977 -5.3807 -2.6957

JOB |

Energies

Energy Value Units
SCF Done: -5115.43319011 Eh
Zero-point correction 0.583606 Eh
Thermal correction to Energy 0.614532 Eh
Thermal correction to Enthalpy 0.615476 Eh
Thermal correction to Gibbs Free Energy 0.523642 Eh
Sum of electronic and zero-point Energies -5114.849584 Eh
Sum of electronic and thermal Energies -5114.818658 Eh
Sum of electronic and thermal Enthalpies -5114.817714 Eh
Sum of electronic and thermal Free Energies -5114.909548 Eh

Spin

S^2

S**2 before annihilation = 6.1400

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1676 3.4639 -0.1446 9.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9381 -173.0500 -156.0073 -6.7976 -5.3807 -2.6957

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