GENERAL INFO

Title: /new_complexes Complex_23_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198052
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C52H51OP4Ru
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3546.04783790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1456 2.0982 0.9206 2.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.2932 -300.0102 -331.5571 1.0285 -2.9517 8.2076

JOB |

Energies

Energy Value Units
SCF Done: -3546.04783790 Eh
Zero-point correction 0.883363 Eh
Thermal correction to Energy 0.937774 Eh
Thermal correction to Enthalpy 0.938718 Eh
Thermal correction to Gibbs Free Energy 0.795593 Eh
Sum of electronic and zero-point Energies -3545.164475 Eh
Sum of electronic and thermal Energies -3545.110064 Eh
Sum of electronic and thermal Enthalpies -3545.109120 Eh
Sum of electronic and thermal Free Energies -3545.252245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1456 2.0982 0.9206 2.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.2933 -300.0103 -331.5571 1.0285 -2.9517 8.2076

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