GENERAL INFO

Title: /initial_complexes Complex_17_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198064
Program: Gaussian 09 AM64L-G09RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C35H38P2Ru
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2133.16817146 Eh
Zero-point correction 0.622739 Eh
Thermal correction to Energy 0.661132 Eh
Thermal correction to Enthalpy 0.662076 Eh
Thermal correction to Gibbs Free Energy 0.550806 Eh
Sum of electronic and zero-point Energies -2132.545432 Eh
Sum of electronic and thermal Energies -2132.507040 Eh
Sum of electronic and thermal Enthalpies -2132.506095 Eh
Sum of electronic and thermal Free Energies -2132.617366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0637 0.9328 -2.1066 2.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7480 -238.6966 -245.0118 2.2859 2.6050 -3.2286

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