GENERAL INFO

Title: /initial_complexes Complex_15_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198068
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C52H50OsP4
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: -3466.19337362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.5539 -0.0004 2.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.6511 -350.5663 -361.6244 0.0065 5.2687 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -3466.19337362 Eh
Zero-point correction 0.863352 Eh
Thermal correction to Energy 0.914841 Eh
Thermal correction to Enthalpy 0.915785 Eh
Thermal correction to Gibbs Free Energy 0.777905 Eh
Sum of electronic and zero-point Energies -3465.330022 Eh
Sum of electronic and thermal Energies -3465.278533 Eh
Sum of electronic and thermal Enthalpies -3465.277589 Eh
Sum of electronic and thermal Free Energies -3465.415469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.5539 -0.0004 2.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.6515 -350.5670 -361.6245 0.0065 5.2688 -0.0026

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