GENERAL INFO

Title: /new_complexes Complex_21_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198057
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C54H53NP4Ru
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: -3602.63826207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6596 -2.6171 1.7983 3.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9418 -257.6228 -304.0469 -1.7653 4.1676 -16.5557

JOB |

Energies

Energy Value Units
SCF Done: -3602.63826207 Eh
Zero-point correction 0.916018 Eh
Thermal correction to Energy 0.972872 Eh
Thermal correction to Enthalpy 0.973816 Eh
Thermal correction to Gibbs Free Energy 0.824809 Eh
Sum of electronic and zero-point Energies -3601.722244 Eh
Sum of electronic and thermal Energies -3601.665390 Eh
Sum of electronic and thermal Enthalpies -3601.664446 Eh
Sum of electronic and thermal Free Energies -3601.813453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6596 -2.6171 1.7983 3.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9419 -257.6232 -304.0470 -1.7654 4.1676 -16.5556

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