GENERAL INFO

Title: /initial_complexes Complex_7_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198085
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C52H51P4Ru
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: -3470.81416000 Eh
Zero-point correction 0.874369 Eh
Thermal correction to Energy 0.927154 Eh
Thermal correction to Enthalpy 0.928098 Eh
Thermal correction to Gibbs Free Energy 0.787831 Eh
Sum of electronic and zero-point Energies -3469.939791 Eh
Sum of electronic and thermal Energies -3469.887006 Eh
Sum of electronic and thermal Enthalpies -3469.886062 Eh
Sum of electronic and thermal Free Energies -3470.026329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0002 -0.1325 0.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.0342 -322.3315 -303.2005 -1.8126 0.0004 0.0132

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