GENERAL INFO

Title: /vacuum/complexes orhh2o5_new2_fix2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 O 6 Rh 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -567.694632686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8193 0.3177 3.0389 4.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1186 -36.0761 -39.8093 1.8815 -6.1880 -2.1158

JOB |

Energies

Energy Value Units
SCF Done: -567.694632686 Eh
Zero-point correction 0.130188 Eh
Thermal correction to Energy 0.141726 Eh
Thermal correction to Enthalpy 0.142670 Eh
Thermal correction to Gibbs Free Energy 0.094231 Eh
Sum of electronic and zero-point Energies -567.564445 Eh
Sum of electronic and thermal Energies -567.552906 Eh
Sum of electronic and thermal Enthalpies -567.551962 Eh
Sum of electronic and thermal Free Energies -567.600401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8193 0.3178 3.0389 4.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1186 -36.0761 -39.8093 1.8815 -6.1880 -2.1158

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