GENERAL INFO

Title: /Figure4 IIP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314638
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C38H94FeN3O10Si6Na
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 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4443.59498248 Eh

Spin

S^2

S**2 before annihilation = 6.0118

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.1961 0.1327 1.1606 29.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.9403 -416.7608 -410.1194 -1.2177 6.1982 -0.9797

JOB |

Energies

Energy Value Units
SCF Done: -4443.59498248 Eh
Zero-point correction 1.326218 Eh
Thermal correction to Energy 1.412167 Eh
Thermal correction to Enthalpy 1.413111 Eh
Thermal correction to Gibbs Free Energy 1.204208 Eh
Sum of electronic and zero-point Energies -4442.268764 Eh
Sum of electronic and thermal Energies -4442.182816 Eh
Sum of electronic and thermal Enthalpies -4442.181872 Eh
Sum of electronic and thermal Free Energies -4442.390774 Eh

Spin

S^2

S**2 before annihilation = 6.0118

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.1961 0.1327 1.1606 29.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.9403 -416.7608 -410.1194 -1.2177 6.1982 -0.9797

Report data Creative Commons License
This HTML file Creative Commons License