GENERAL INFO

Title: /FH NaCo-Int-2FH-HMDS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292235
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C18H20CoF8NSi2Na
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: -2437.46022531 Eh

Spin

S^2

S**2 before annihilation = 3.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0744 -4.5711 0.3237 4.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5563 -185.5675 -203.5223 -0.7101 -0.6207 -2.5739

JOB |

Energies

Energy Value Units
SCF Done: -2437.46022531 Eh
Zero-point correction 0.346858 Eh
Thermal correction to Energy 0.385224 Eh
Thermal correction to Enthalpy 0.386168 Eh
Thermal correction to Gibbs Free Energy 0.269709 Eh
Sum of electronic and zero-point Energies -2437.113367 Eh
Sum of electronic and thermal Energies -2437.075002 Eh
Sum of electronic and thermal Enthalpies -2437.074058 Eh
Sum of electronic and thermal Free Energies -2437.190517 Eh

Spin

S^2

S**2 before annihilation = 3.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0744 -4.5711 0.3237 4.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5563 -185.5675 -203.5223 -0.7101 -0.6207 -2.5739

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