GENERAL INFO

Title: /CHD/crossed/TS/ferro FeIIIOH_CHD_carboxylate-tethered_CROSSED_TS_ferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6040
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C21H39FeN4O3
Calculation type: Geometry optimization Minimum
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: -2531.05892129 Eh

Spin

S^2

S**2 before annihilation = 6.1034

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1528 -0.1398 2.9467 13.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1599 -150.6958 -156.7702 -15.9259 -24.1513 -4.5684

JOB |

Energies

Energy Value Units
SCF Done: -2531.05892129 Eh
Zero-point correction 0.599031 Eh
Thermal correction to Energy 0.628953 Eh
Thermal correction to Enthalpy 0.629897 Eh
Thermal correction to Gibbs Free Energy 0.539336 Eh
Sum of electronic and zero-point Energies -2530.459890 Eh
Sum of electronic and thermal Energies -2530.429969 Eh
Sum of electronic and thermal Enthalpies -2530.429025 Eh
Sum of electronic and thermal Free Energies -2530.519585 Eh

Spin

S^2

S**2 before annihilation = 6.1034

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1528 -0.1398 2.9467 13.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1600 -150.6959 -156.7702 -15.9259 -24.1513 -4.5685

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