GENERAL INFO

Title: /initial_complexes Complex_9_H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198081
Program: Gaussian 09 ES64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H12O5Ru
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -477.505498528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.5092 -0.1252 0.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2736 -15.3450 -30.2111 -0.0013 -0.0005 0.7044

JOB |

Energies

Energy Value Units
SCF Done: -477.505498528 Eh
Zero-point correction 0.147709 Eh
Thermal correction to Energy 0.161307 Eh
Thermal correction to Enthalpy 0.162251 Eh
Thermal correction to Gibbs Free Energy 0.109945 Eh
Sum of electronic and zero-point Energies -477.357790 Eh
Sum of electronic and thermal Energies -477.344192 Eh
Sum of electronic and thermal Enthalpies -477.343247 Eh
Sum of electronic and thermal Free Energies -477.395553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.5092 -0.1252 0.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2736 -15.3450 -30.2111 -0.0013 -0.0005 0.7044

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