GENERAL INFO

Title: /reaction_profile NaCo-Cobaltallation-New-ts-dispF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216826
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C24H55CoF5N3Si6Na
Calculation type: Geometry optimization Minimum
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: -3655.39310853 Eh

Spin

S^2

S**2 before annihilation = 3.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5456 -3.7073 -0.5454 6.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.8303 -301.1231 -296.8410 -0.8023 4.8360 2.4516

JOB |

Energies

Energy Value Units
SCF Done: -3655.39310853 Eh
Zero-point correction 0.758374 Eh
Thermal correction to Energy 0.821878 Eh
Thermal correction to Enthalpy 0.822822 Eh
Thermal correction to Gibbs Free Energy 0.659980 Eh
Sum of electronic and zero-point Energies -3654.634734 Eh
Sum of electronic and thermal Energies -3654.571231 Eh
Sum of electronic and thermal Enthalpies -3654.570287 Eh
Sum of electronic and thermal Free Energies -3654.733129 Eh

Spin

S^2

S**2 before annihilation = 3.7597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5456 -3.7073 -0.5454 6.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.8303 -301.1231 -296.8410 -0.8023 4.8360 2.4516

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