GENERAL INFO

Title: /intermediates NaCo-3HMDS-XRD-Ben
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216840
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C24H60CoN3Si6Na
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: -3159.40249640 Eh

Spin

S^2

S**2 before annihilation = 3.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0679 0.0251 -0.0126 8.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.5509 -280.1561 -273.4683 -0.1411 0.1859 -1.1484

JOB |

Energies

Energy Value Units
SCF Done: -3159.40249640 Eh
Zero-point correction 0.804438 Eh
Thermal correction to Energy 0.861584 Eh
Thermal correction to Enthalpy 0.862528 Eh
Thermal correction to Gibbs Free Energy 0.717882 Eh
Sum of electronic and zero-point Energies -3158.598059 Eh
Sum of electronic and thermal Energies -3158.540912 Eh
Sum of electronic and thermal Enthalpies -3158.539968 Eh
Sum of electronic and thermal Free Energies -3158.684614 Eh

Spin

S^2

S**2 before annihilation = 3.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0679 0.0251 -0.0126 8.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.5509 -280.1561 -273.4683 -0.1411 0.1859 -1.1484

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