GENERAL INFO

Title: NaFe-2TMP_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197583
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C31H62FeN3Si2Na
Calculation type: Geometry optimization TS
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: -2247.44572280 Eh

Spin

S^2

S**2 before annihilation = 6.0119

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0602 -0.3856 1.6130 2.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4058 -262.8689 -263.4667 5.4670 -7.4989 3.2143

JOB |

Energies

Energy Value Units
SCF Done: -2247.44572280 Eh
Zero-point correction 0.887875 Eh
Thermal correction to Energy 0.936213 Eh
Thermal correction to Enthalpy 0.937157 Eh
Thermal correction to Gibbs Free Energy 0.811080 Eh
Sum of electronic and zero-point Energies -2246.557847 Eh
Sum of electronic and thermal Energies -2246.509510 Eh
Sum of electronic and thermal Enthalpies -2246.508566 Eh
Sum of electronic and thermal Free Energies -2246.634643 Eh

Spin

S^2

S**2 before annihilation = 6.0119

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0602 -0.3856 1.6130 2.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4058 -262.8689 -263.4667 5.4670 -7.4989 3.2143

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