GENERAL INFO

Title: 2b_TS_HAT
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3667
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besalú-Sala, Pau
Formula: C22H35FeN5O
Calculation type: Geometry optimization TS
Method(s): UM06L
Temperature 213.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 3

JOB |

Energies

Energy Value Units
SCF Done: -2470.66278445 Eh

Spin

S^2

S**2 before annihilation = 2.0296

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2643 -0.9287 -1.2210 11.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6598 -121.5263 -126.9466 18.6555 7.4044 -0.8641

JOB |

Energies

Energy Value Units
SCF Done: -2470.66278445 Eh
Zero-point correction 0.549291 Eh
Thermal correction to Energy 0.564604 Eh
Thermal correction to Enthalpy 0.565279 Eh
Thermal correction to Gibbs Free Energy 0.513505 Eh
Sum of electronic and zero-point Energies -2470.113493 Eh
Sum of electronic and thermal Energies -2470.098180 Eh
Sum of electronic and thermal Enthalpies -2470.097505 Eh
Sum of electronic and thermal Free Energies -2470.149279 Eh

Spin

S^2

S**2 before annihilation = 2.0296

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2643 -0.9287 -1.2210 11.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6601 -121.5264 -126.9467 18.6555 7.4044 -0.8641

Report data Creative Commons License
This HTML file Creative Commons License