GENERAL INFO

Title: /new_complexes Complex_23_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198053
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C52H52OP4Ru
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3546.35366558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1161 1.8091 0.7736 1.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9412 -257.6329 -291.4318 0.4917 -2.7306 11.9195

JOB |

Energies

Energy Value Units
SCF Done: -3546.35366558 Eh
Zero-point correction 0.893553 Eh
Thermal correction to Energy 0.948352 Eh
Thermal correction to Enthalpy 0.949297 Eh
Thermal correction to Gibbs Free Energy 0.805214 Eh
Sum of electronic and zero-point Energies -3545.460113 Eh
Sum of electronic and thermal Energies -3545.405313 Eh
Sum of electronic and thermal Enthalpies -3545.404369 Eh
Sum of electronic and thermal Free Energies -3545.548452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1161 1.8092 0.7736 1.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9411 -257.6329 -291.4318 0.4917 -2.7305 11.9194

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