GENERAL INFO

Title: /reaction_profile NaCo-sodiation-new-ts-dispB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216828
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: -3655.41799612 Eh

Spin

S^2

S**2 before annihilation = 3.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6407 -0.3520 -1.9339 5.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.4054 -287.9258 -294.3976 -1.0370 -2.3896 3.2721

JOB |

Energies

Energy Value Units
SCF Done: -3655.41799612 Eh
Zero-point correction 0.764405 Eh
Thermal correction to Energy 0.825223 Eh
Thermal correction to Enthalpy 0.826168 Eh
Thermal correction to Gibbs Free Energy 0.674080 Eh
Sum of electronic and zero-point Energies -3654.653591 Eh
Sum of electronic and thermal Energies -3654.592773 Eh
Sum of electronic and thermal Enthalpies -3654.591828 Eh
Sum of electronic and thermal Free Energies -3654.743916 Eh

Spin

S^2

S**2 before annihilation = 3.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6407 -0.3520 -1.9339 5.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.4054 -287.9258 -294.3976 -1.0370 -2.3896 3.2721

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