GENERAL INFO

Title: /initial_complexes Complex_5_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198088
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C36H82O8P4Ru
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3481.86424743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1130 -0.5922 -0.3329 0.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.3418 -351.2370 -353.6828 -1.3270 -6.6266 7.2251

JOB |

Energies

Energy Value Units
SCF Done: -3481.86424743 Eh
Zero-point correction 1.155432 Eh
Thermal correction to Energy 1.223147 Eh
Thermal correction to Enthalpy 1.224091 Eh
Thermal correction to Gibbs Free Energy 1.046448 Eh
Sum of electronic and zero-point Energies -3480.708815 Eh
Sum of electronic and thermal Energies -3480.641100 Eh
Sum of electronic and thermal Enthalpies -3480.640156 Eh
Sum of electronic and thermal Free Energies -3480.817799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1130 -0.5921 -0.3329 0.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.3418 -351.2370 -353.6828 -1.3270 -6.6266 7.2251

Report data Creative Commons License
This HTML file Creative Commons License