GENERAL INFO

Title: /new_complexes Complex_19_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198061
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C12H11F24P4Ru
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: -4319.27835680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0351 -0.0116 -1.2038 1.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.8807 -212.8419 -265.7795 0.8065 0.0209 0.4948

JOB |

Energies

Energy Value Units
SCF Done: -4319.27835680 Eh
Zero-point correction 0.268213 Eh
Thermal correction to Energy 0.312073 Eh
Thermal correction to Enthalpy 0.313017 Eh
Thermal correction to Gibbs Free Energy 0.191000 Eh
Sum of electronic and zero-point Energies -4319.010144 Eh
Sum of electronic and thermal Energies -4318.966284 Eh
Sum of electronic and thermal Enthalpies -4318.965340 Eh
Sum of electronic and thermal Free Energies -4319.087357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0351 -0.0117 -1.2039 1.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.8807 -212.8419 -265.7795 0.8065 0.0209 0.4948

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