GENERAL INFO

Title: NaFe-Tol-I6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197586
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C25H43FeN2Na
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: -1373.59258594 Eh

Spin

S^2

S**2 before annihilation = 6.0161

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2745 1.1216 -1.3988 6.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8966 -197.1826 -188.8738 0.8536 2.3067 4.0074

JOB |

Energies

Energy Value Units
SCF Done: -1373.59258594 Eh
Zero-point correction 0.642836 Eh
Thermal correction to Energy 0.675803 Eh
Thermal correction to Enthalpy 0.676748 Eh
Thermal correction to Gibbs Free Energy 0.579563 Eh
Sum of electronic and zero-point Energies -1372.949750 Eh
Sum of electronic and thermal Energies -1372.916783 Eh
Sum of electronic and thermal Enthalpies -1372.915838 Eh
Sum of electronic and thermal Free Energies -1373.013023 Eh

Spin

S^2

S**2 before annihilation = 6.0161

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2745 1.1216 -1.3988 6.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8966 -197.1826 -188.8738 0.8536 2.3067 4.0074

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