GENERAL INFO

Title: /initial_complexes Complex_4_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198091
Program: Gaussian 09 AM64L-G09RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C22H41N6P2Ru
Calculation type: Single point Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1968.07177083 Eh
Zero-point correction 0.623475 Eh
Thermal correction to Energy 0.654452 Eh
Thermal correction to Enthalpy 0.655396 Eh
Thermal correction to Gibbs Free Energy 0.565540 Eh
Sum of electronic and zero-point Energies -1967.448296 Eh
Sum of electronic and thermal Energies -1967.417319 Eh
Sum of electronic and thermal Enthalpies -1967.416375 Eh
Sum of electronic and thermal Free Energies -1967.506231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0142 3.1738 0.0943 3.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3874 -181.1950 -202.1637 -0.3066 -0.2807 0.1098

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