GENERAL INFO

Title: /new_complexes Complex_22_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198055
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C53H50OP4Ru
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: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -3583.24527036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0292 1.9864 -0.1835 1.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3017 -271.6562 -288.2679 0.0999 1.3342 -1.2727

JOB |

Energies

Energy Value Units
SCF Done: -3583.24527036 Eh
Zero-point correction 0.877279 Eh
Thermal correction to Energy 0.931929 Eh
Thermal correction to Enthalpy 0.932873 Eh
Thermal correction to Gibbs Free Energy 0.787962 Eh
Sum of electronic and zero-point Energies -3582.367991 Eh
Sum of electronic and thermal Energies -3582.313341 Eh
Sum of electronic and thermal Enthalpies -3582.312397 Eh
Sum of electronic and thermal Free Energies -3582.457308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0292 1.9864 -0.1835 1.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3017 -271.6562 -288.2680 0.0999 1.3342 -1.2725

Report data Creative Commons License
This HTML file Creative Commons License