GENERAL INFO

Title: /L1 S7_L1_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254776
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C14H14Br4FeN6O2
Calculation type: Single point Structure
Method(s): UBLYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 6

JOB |

Energies

Energy Value Units
SCF Done: -12554.3755780 Eh
Zero-point correction 0.272303 Eh
Thermal correction to Energy 0.301697 Eh
Thermal correction to Enthalpy 0.302642 Eh
Thermal correction to Gibbs Free Energy 0.203128 Eh
Sum of electronic and zero-point Energies -12554.103275 Eh
Sum of electronic and thermal Energies -12554.073881 Eh
Sum of electronic and thermal Enthalpies -12554.072936 Eh
Sum of electronic and thermal Free Energies -12554.172450 Eh

Spin

S^2

S**2 before annihilation = 8.7597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1546 0.9730 -2.3746 2.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3471 -141.1110 -187.4721 15.0414 4.1267 21.5545

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