GENERAL INFO

Title: /initial_complexes Complex_1_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198096
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C36H82FeO8P4
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: -3510.82541863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5416 -0.3401 -0.3833 0.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.2860 -339.2309 -345.7339 -3.0289 -1.2804 2.3919

JOB |

Energies

Energy Value Units
SCF Done: -3510.82541863 Eh
Zero-point correction 1.155597 Eh
Thermal correction to Energy 1.223411 Eh
Thermal correction to Enthalpy 1.224355 Eh
Thermal correction to Gibbs Free Energy 1.044904 Eh
Sum of electronic and zero-point Energies -3509.669822 Eh
Sum of electronic and thermal Energies -3509.602008 Eh
Sum of electronic and thermal Enthalpies -3509.601064 Eh
Sum of electronic and thermal Free Energies -3509.780515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5416 -0.3400 -0.3832 0.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.2861 -339.2310 -345.7338 -3.0289 -1.2805 2.3919

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