GENERAL INFO

Title: /initial_complexes Complex_6_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198086
Program: Gaussian 09 AM64L-G09RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C12H34P4Ru
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: -1937.68832614 Eh
Zero-point correction 0.432881 Eh
Thermal correction to Energy 0.460374 Eh
Thermal correction to Enthalpy 0.461319 Eh
Thermal correction to Gibbs Free Energy 0.378710 Eh
Sum of electronic and zero-point Energies -1937.255445 Eh
Sum of electronic and thermal Energies -1937.227952 Eh
Sum of electronic and thermal Enthalpies -1937.227008 Eh
Sum of electronic and thermal Free Energies -1937.309617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0010 2.8104 2.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0727 -150.5699 -158.2565 1.4360 -0.0004 0.0000

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