GENERAL INFO

Title: Na2Fe2-benzyl-2TMP+3HMDS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197595
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C43H97Fe2N5Si6Na2
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 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4279.19509881 Eh

Spin

S^2

S**2 before annihilation = 20.0242

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6945 -0.4282 0.5819 5.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-458.4471 -426.9931 -429.1435 -12.4022 0.4987 1.5163

JOB |

Energies

Energy Value Units
SCF Done: -4279.19509881 Eh
Zero-point correction 1.343817 Eh
Thermal correction to Energy 1.429511 Eh
Thermal correction to Enthalpy 1.430455 Eh
Thermal correction to Gibbs Free Energy 1.224276 Eh
Sum of electronic and zero-point Energies -4277.851282 Eh
Sum of electronic and thermal Energies -4277.765588 Eh
Sum of electronic and thermal Enthalpies -4277.764644 Eh
Sum of electronic and thermal Free Energies -4277.970823 Eh

Spin

S^2

S**2 before annihilation = 20.0242

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6945 -0.4282 0.5819 5.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-458.4471 -426.9931 -429.1435 -12.4022 0.4987 1.5163

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