GENERAL INFO

Title: /initial_complexes Complex_8_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198082
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C52H52O3P5Ru
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: -4038.46292786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1243 -0.1805 -1.5090 1.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.2827 -322.8658 -351.9540 -2.4080 1.5424 7.2584

JOB |

Energies

Energy Value Units
SCF Done: -4038.46292786 Eh
Zero-point correction 0.904487 Eh
Thermal correction to Energy 0.962474 Eh
Thermal correction to Enthalpy 0.963418 Eh
Thermal correction to Gibbs Free Energy 0.813299 Eh
Sum of electronic and zero-point Energies -4037.558440 Eh
Sum of electronic and thermal Energies -4037.500454 Eh
Sum of electronic and thermal Enthalpies -4037.499510 Eh
Sum of electronic and thermal Free Energies -4037.649628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1243 -0.1805 -1.5090 1.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.2830 -322.8661 -351.9540 -2.4081 1.5424 7.2584

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