GENERAL INFO

Title: /initial_complexes Complex_17_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198065
Program: Gaussian 09 AM64L-G09RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C35H39P2Ru
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: -2133.58900411 Eh
Zero-point correction 0.634593 Eh
Thermal correction to Energy 0.673079 Eh
Thermal correction to Enthalpy 0.674023 Eh
Thermal correction to Gibbs Free Energy 0.564414 Eh
Sum of electronic and zero-point Energies -2132.954411 Eh
Sum of electronic and thermal Energies -2132.915925 Eh
Sum of electronic and thermal Enthalpies -2132.914981 Eh
Sum of electronic and thermal Free Energies -2133.024590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2841 -0.2445 -0.2476 0.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5433 -203.1120 -213.3912 5.6591 1.6745 5.1616

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