GENERAL INFO

Title: /initial_complexes Complex_14_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198070
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C52H50FeP4
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3499.34057606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9838 0.0009 1.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.7599 -340.4577 -355.4910 0.0084 -4.1166 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -3499.34057606 Eh
Zero-point correction 0.863609 Eh
Thermal correction to Energy 0.915507 Eh
Thermal correction to Enthalpy 0.916451 Eh
Thermal correction to Gibbs Free Energy 0.776750 Eh
Sum of electronic and zero-point Energies -3498.476967 Eh
Sum of electronic and thermal Energies -3498.425070 Eh
Sum of electronic and thermal Enthalpies -3498.424125 Eh
Sum of electronic and thermal Free Energies -3498.563826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9838 0.0009 1.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.7608 -340.4584 -355.4916 0.0082 -4.1164 0.0029

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