GENERAL INFO

Title: /reaction_profile NaCo_TS-fix-ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216825
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: -3655.38720144 Eh

Spin

S^2

S**2 before annihilation = 3.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8097 -5.7127 0.5524 6.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.2680 -308.8206 -302.6727 7.4439 -1.7419 -4.2148

JOB |

Energies

Energy Value Units
SCF Done: -3655.38720144 Eh
Zero-point correction 0.754614 Eh
Thermal correction to Energy 0.817512 Eh
Thermal correction to Enthalpy 0.818457 Eh
Thermal correction to Gibbs Free Energy 0.656712 Eh
Sum of electronic and zero-point Energies -3654.632587 Eh
Sum of electronic and thermal Energies -3654.569689 Eh
Sum of electronic and thermal Enthalpies -3654.568745 Eh
Sum of electronic and thermal Free Energies -3654.730489 Eh

Spin

S^2

S**2 before annihilation = 3.7594

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8097 -5.7127 0.5524 6.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.2680 -308.8206 -302.6727 7.4439 -1.7419 -4.2148

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