GENERAL INFO

Title: /vacuum/complexes heyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 He 1 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -422.476162279 Eh
Zero-point correction 0.123982 Eh
Thermal correction to Energy 0.140575 Eh
Thermal correction to Enthalpy 0.141520 Eh
Thermal correction to Gibbs Free Energy 0.078642 Eh
Sum of electronic and zero-point Energies -422.352180 Eh
Sum of electronic and thermal Energies -422.335587 Eh
Sum of electronic and thermal Enthalpies -422.334643 Eh
Sum of electronic and thermal Free Energies -422.397521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 -0.0016 0.9316 0.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.0421 -4.0574 -13.8602 0.0810 0.0234 0.0061

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