GENERAL INFO

Title: /reactant NaCo-3HMDS-XRD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216849
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C18H54CoN3Si6Na
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: -2927.20869407 Eh

Spin

S^2

S**2 before annihilation = 3.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -6.0969 0.0016 6.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.1668 -233.7510 -240.5989 0.0002 2.0057 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -2927.20869407 Eh
Zero-point correction 0.699972 Eh
Thermal correction to Energy 0.751464 Eh
Thermal correction to Enthalpy 0.752408 Eh
Thermal correction to Gibbs Free Energy 0.620160 Eh
Sum of electronic and zero-point Energies -2926.508722 Eh
Sum of electronic and thermal Energies -2926.457231 Eh
Sum of electronic and thermal Enthalpies -2926.456286 Eh
Sum of electronic and thermal Free Energies -2926.588534 Eh

Spin

S^2

S**2 before annihilation = 3.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -6.0969 0.0016 6.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.1668 -233.7510 -240.5989 0.0002 2.0057 -0.0029

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