GENERAL INFO

Title: /vacuum/complexes omeyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 13 O 6 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: -535.297921999 Eh
Zero-point correction 0.164618 Eh
Thermal correction to Energy 0.183980 Eh
Thermal correction to Enthalpy 0.184924 Eh
Thermal correction to Gibbs Free Energy 0.114682 Eh
Sum of electronic and zero-point Energies -535.133304 Eh
Sum of electronic and thermal Energies -535.113942 Eh
Sum of electronic and thermal Enthalpies -535.112998 Eh
Sum of electronic and thermal Free Energies -535.183240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6469 0.0159 0.0348 5.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2241 -18.4975 -22.2169 0.0759 -0.0651 1.1402

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