GENERAL INFO

Title: /initial_complexes Complex_3_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198093
Program: Gaussian 09 AM64L-G09RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C17H31N6P2Ru
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1771.62565844 Eh
Zero-point correction 0.485010 Eh
Thermal correction to Energy 0.507959 Eh
Thermal correction to Enthalpy 0.508903 Eh
Thermal correction to Gibbs Free Energy 0.433570 Eh
Sum of electronic and zero-point Energies -1771.140648 Eh
Sum of electronic and thermal Energies -1771.117700 Eh
Sum of electronic and thermal Enthalpies -1771.116756 Eh
Sum of electronic and thermal Free Energies -1771.192088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1350 2.3606 -0.1822 2.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9405 -159.1352 -173.5764 -0.1492 0.0951 -1.4820

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