GENERAL INFO

Title: /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_carboxylate-tethered_PARALLEL_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6028
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C21H37F2FeN4O3
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
1 6 ( 1 )
0 -2 ( 2 )

JOB |

Energies

JOB |

Energies

Energy Value Units
SCF Done: -2729.37842854
 Eh

Spin

S^2

S**2 before annihilation = 6.4180

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6076 4.3012 1.1009 9.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4636 -159.1720 -154.5984 -2.4721 -12.7088 -5.6545

JOB |

Energies

Energy Value Units
SCF Done: -2729.37842854
 Eh
Zero-point correction 0.585655
 Eh
Thermal correction to Energy 0.616537
 Eh
Thermal correction to Enthalpy 0.617481
 Eh
Thermal correction to Gibbs Free Energy 0.526152
 Eh
Sum of electronic and zero-point Energies -2728.792774
 Eh
Sum of electronic and thermal Energies -2728.761892
 Eh
Sum of electronic and thermal Enthalpies -2728.760947
 Eh
Sum of electronic and thermal Free Energies -2728.852277
 Eh

Spin

S^2

S**2 before annihilation = 6.4180

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6076 4.3012 1.1009 9.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4636 -159.1720 -154.5984 -2.4721 -12.7088 -5.6545

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