GENERAL INFO

Title: /initial_complexes Complex_6_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198087
Program: Gaussian 09 AM64L-G09RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C12H35P4Ru
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: -1938.12753302 Eh
Zero-point correction 0.444727 Eh
Thermal correction to Energy 0.472721 Eh
Thermal correction to Enthalpy 0.473665 Eh
Thermal correction to Gibbs Free Energy 0.390282 Eh
Sum of electronic and zero-point Energies -1937.682806 Eh
Sum of electronic and thermal Energies -1937.654812 Eh
Sum of electronic and thermal Enthalpies -1937.653868 Eh
Sum of electronic and thermal Free Energies -1937.737251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 -0.3883 0.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8720 -118.6337 -143.5653 0.2119 0.0005 0.0000

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