GENERAL INFO

Title: /vacuum/complexes chch2yh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 13 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: -498.084730195 Eh
Zero-point correction 0.164057 Eh
Thermal correction to Energy 0.182414 Eh
Thermal correction to Enthalpy 0.183358 Eh
Thermal correction to Gibbs Free Energy 0.118803 Eh
Sum of electronic and zero-point Energies -497.920673 Eh
Sum of electronic and thermal Energies -497.902316 Eh
Sum of electronic and thermal Enthalpies -497.901372 Eh
Sum of electronic and thermal Free Energies -497.965928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6875 0.2383 2.6332 5.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5972 -21.9822 -26.6267 0.3973 4.6941 -1.7873

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