GENERAL INFO

Title: NaFe-Tol-P
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197585
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C26H51FeN2Si4Na
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: -2574.69269310 Eh

Spin

S^2

S**2 before annihilation = 6.0128

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9747 2.8534 -1.1021 8.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.6572 -248.2070 -246.0184 -1.9066 -3.1375 1.1143

JOB |

Energies

Energy Value Units
SCF Done: -2574.69269310 Eh
Zero-point correction 0.715138 Eh
Thermal correction to Energy 0.765365 Eh
Thermal correction to Enthalpy 0.766309 Eh
Thermal correction to Gibbs Free Energy 0.631555 Eh
Sum of electronic and zero-point Energies -2573.977555 Eh
Sum of electronic and thermal Energies -2573.927328 Eh
Sum of electronic and thermal Enthalpies -2573.926384 Eh
Sum of electronic and thermal Free Energies -2574.061138 Eh

Spin

S^2

S**2 before annihilation = 6.0128

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9747 2.8534 -1.1021 8.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.6573 -248.2070 -246.0184 -1.9066 -3.1375 1.1143

Report data Creative Commons License
This HTML file Creative Commons License