GENERAL INFO

Title: /new_complexes Complex_21_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198056
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C54H52NP4Ru
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: -3602.32579933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9592 -3.1823 1.8864 3.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.9521 -300.7241 -345.9804 -2.8942 4.5960 -12.7393

JOB |

Energies

Energy Value Units
SCF Done: -3602.32579933 Eh
Zero-point correction 0.905788 Eh
Thermal correction to Energy 0.961801 Eh
Thermal correction to Enthalpy 0.962745 Eh
Thermal correction to Gibbs Free Energy 0.816738 Eh
Sum of electronic and zero-point Energies -3601.420011 Eh
Sum of electronic and thermal Energies -3601.363999 Eh
Sum of electronic and thermal Enthalpies -3601.363055 Eh
Sum of electronic and thermal Free Energies -3601.509061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9592 -3.1823 1.8864 3.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.9519 -300.7236 -345.9803 -2.8941 4.5960 -12.7395

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