GENERAL INFO

Title: /vacuum/complexes sime3rhh2o5_newfix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 19 O 5 Rh 1 Si 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: 2 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -901.485965482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3304 -0.1324 0.2170 3.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1917 -50.6532 -48.0064 -0.4788 0.1468 -1.4726

JOB |

Energies

Energy Value Units
SCF Done: -901.485965482 Eh
Zero-point correction 0.239278 Eh
Thermal correction to Energy 0.260253 Eh
Thermal correction to Enthalpy 0.261198 Eh
Thermal correction to Gibbs Free Energy 0.191866 Eh
Sum of electronic and zero-point Energies -901.246687 Eh
Sum of electronic and thermal Energies -901.225712 Eh
Sum of electronic and thermal Enthalpies -901.224768 Eh
Sum of electronic and thermal Free Energies -901.294100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3304 -0.1324 0.2170 3.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1917 -50.6532 -48.0064 -0.4788 0.1468 -1.4726

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