GENERAL INFO

Title: /FH NaCoHMDS-prod-brFH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292237
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: -2682.34187325 Eh

Spin

S^2

S**2 before annihilation = 3.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5298 -3.3298 -3.5108 6.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1452 -219.4757 -208.4651 5.2232 -0.1203 5.5979

JOB |

Energies

Energy Value Units
SCF Done: -2682.34187325 Eh
Zero-point correction 0.521553 Eh
Thermal correction to Energy 0.567054 Eh
Thermal correction to Enthalpy 0.567998 Eh
Thermal correction to Gibbs Free Energy 0.442015 Eh
Sum of electronic and zero-point Energies -2681.820320 Eh
Sum of electronic and thermal Energies -2681.774819 Eh
Sum of electronic and thermal Enthalpies -2681.773875 Eh
Sum of electronic and thermal Free Energies -2681.899859 Eh

Spin

S^2

S**2 before annihilation = 3.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5298 -3.3298 -3.5108 6.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.1452 -219.4757 -208.4651 5.2232 -0.1203 5.5979

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