GENERAL INFO

Title: KIE_TS_carb-S1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3683
Program: Gaussian 16 ES64L-G16RevB.01
Author: Besalú-Sala, Pau
Formula: C46H81MnN4O3Si2
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 3

JOB |

Energies

Energy Value Units
SCF Done: -3974.64865664 Eh
Zero-point correction 1.189966 Eh
Thermal correction to Energy 1.255951 Eh
Thermal correction to Enthalpy 1.256896 Eh
Thermal correction to Gibbs Free Energy 1.089485 Eh
Sum of electronic and zero-point Energies -3973.458691 Eh
Sum of electronic and thermal Energies -3973.392705 Eh
Sum of electronic and thermal Enthalpies -3973.391761 Eh
Sum of electronic and thermal Free Energies -3973.559172 Eh

Spin

S^2

S**2 before annihilation = 2.9835

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7484 7.0949 6.9377 10.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.1028 -259.3372 -328.2116 5.9538 -18.9475 -7.2562

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