GENERAL INFO

Title: /initial_complexes Complex_4_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198090
Program: Gaussian 09 AM64L-G09RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C22H40N6P2Ru
Calculation type: Single point Structure
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1967.66024194 Eh
Zero-point correction 0.612165 Eh
Thermal correction to Energy 0.643017 Eh
Thermal correction to Enthalpy 0.643961 Eh
Thermal correction to Gibbs Free Energy 0.553269 Eh
Sum of electronic and zero-point Energies -1967.048077 Eh
Sum of electronic and thermal Energies -1967.017225 Eh
Sum of electronic and thermal Enthalpies -1967.016281 Eh
Sum of electronic and thermal Free Energies -1967.106973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0716 0.6954 1.0510 1.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0620 -216.6652 -220.7944 -0.2943 0.0125 0.7413

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