GENERAL INFO

Title: /FH NaCoHMDS-prod-tFH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292236
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C18H37CoF4N2Si4Na
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: -2682.35243773 Eh

Spin

S^2

S**2 before annihilation = 3.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2928 -2.1424 0.0604 10.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5739 -225.4452 -214.1704 0.2690 0.2429 1.0473

JOB |

Energies

Energy Value Units
SCF Done: -2682.35243773 Eh
Zero-point correction 0.522485 Eh
Thermal correction to Energy 0.567768 Eh
Thermal correction to Enthalpy 0.568712 Eh
Thermal correction to Gibbs Free Energy 0.443831 Eh
Sum of electronic and zero-point Energies -2681.829952 Eh
Sum of electronic and thermal Energies -2681.784670 Eh
Sum of electronic and thermal Enthalpies -2681.783726 Eh
Sum of electronic and thermal Free Energies -2681.908607 Eh

Spin

S^2

S**2 before annihilation = 3.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2928 -2.1424 0.0604 10.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.5739 -225.4452 -214.1704 0.2690 0.2429 1.0473

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