GENERAL INFO

Title: /reaction_profile NaCo_TS-fix-ts-disp-bb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216833
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: -3655.40224748 Eh

Spin

S^2

S**2 before annihilation = 3.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4619 -8.1975 -0.9736 8.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.6813 -311.8486 -301.5508 20.8619 5.1860 -2.7042

JOB |

Energies

Energy Value Units
SCF Done: -3655.40224748 Eh
Zero-point correction 0.758921 Eh
Thermal correction to Energy 0.822652 Eh
Thermal correction to Enthalpy 0.823597 Eh
Thermal correction to Gibbs Free Energy 0.658542 Eh
Sum of electronic and zero-point Energies -3654.643327 Eh
Sum of electronic and thermal Energies -3654.579595 Eh
Sum of electronic and thermal Enthalpies -3654.578651 Eh
Sum of electronic and thermal Free Energies -3654.743705 Eh

Spin

S^2

S**2 before annihilation = 3.7599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4619 -8.1975 -0.9736 8.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.6813 -311.8486 -301.5508 20.8619 5.1860 -2.7042

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