GENERAL INFO

Title: /vacuum/complexes ofenorhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 14 O 6 Rh 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -721.642389187 Eh
Zero-point correction 0.197440 Eh
Thermal correction to Energy 0.214770 Eh
Thermal correction to Enthalpy 0.215714 Eh
Thermal correction to Gibbs Free Energy 0.154808 Eh
Sum of electronic and zero-point Energies -721.444949 Eh
Sum of electronic and thermal Energies -721.427619 Eh
Sum of electronic and thermal Enthalpies -721.426675 Eh
Sum of electronic and thermal Free Energies -721.487581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7965 0.5618 -0.9525 5.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
1.9498 -30.1516 -38.6311 -1.3494 -3.7538 1.8418

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