GENERAL INFO

Title: /reaction_profile NaCo-sodiation-new-ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216830
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C24H55CoF5N3Si6Na
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3655.39814694 Eh

Spin

S^2

S**2 before annihilation = 3.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1555 1.1353 -3.6066 3.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.2336 -293.1395 -296.1914 -0.3133 -3.7075 1.7468

JOB |

Energies

Energy Value Units
SCF Done: -3655.39814694 Eh
Zero-point correction 0.758542 Eh
Thermal correction to Energy 0.819416 Eh
Thermal correction to Enthalpy 0.820360 Eh
Thermal correction to Gibbs Free Energy 0.667900 Eh
Sum of electronic and zero-point Energies -3654.639604 Eh
Sum of electronic and thermal Energies -3654.578731 Eh
Sum of electronic and thermal Enthalpies -3654.577787 Eh
Sum of electronic and thermal Free Energies -3654.730247 Eh

Spin

S^2

S**2 before annihilation = 3.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1555 1.1353 -3.6066 3.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.2336 -293.1395 -296.1914 -0.3133 -3.7075 1.7468

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