GENERAL INFO

Title: /initial_complexes Complex_16_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198067
Program: Gaussian 09 AM64L-G09RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C30H29P2Ru
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: -1937.14184663 Eh
Zero-point correction 0.496303 Eh
Thermal correction to Energy 0.526735 Eh
Thermal correction to Enthalpy 0.527679 Eh
Thermal correction to Gibbs Free Energy 0.432580 Eh
Sum of electronic and zero-point Energies -1936.645544 Eh
Sum of electronic and thermal Energies -1936.615111 Eh
Sum of electronic and thermal Enthalpies -1936.614167 Eh
Sum of electronic and thermal Free Energies -1936.709267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0662 0.1053 -0.7776 0.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5413 -168.8593 -192.0043 5.6281 -1.7941 -1.1228

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