GENERAL INFO

Title: /vacuum/complexes fenilyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 15 O 5 Y 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -651.754292758 Eh
Zero-point correction 0.212575 Eh
Thermal correction to Energy 0.233460 Eh
Thermal correction to Enthalpy 0.234405 Eh
Thermal correction to Gibbs Free Energy 0.161849 Eh
Sum of electronic and zero-point Energies -651.541717 Eh
Sum of electronic and thermal Energies -651.520832 Eh
Sum of electronic and thermal Enthalpies -651.519888 Eh
Sum of electronic and thermal Free Energies -651.592444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8292 -0.3330 0.6270 10.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5343 -42.7922 -46.5920 -1.6577 3.2926 -0.4475

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