GENERAL INFO

Title: /vacuum/complexes ch3-yh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 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: -459.997786884 Eh
Zero-point correction 0.157246 Eh
Thermal correction to Energy 0.175187 Eh
Thermal correction to Enthalpy 0.176131 Eh
Thermal correction to Gibbs Free Energy 0.112408 Eh
Sum of electronic and zero-point Energies -459.840541 Eh
Sum of electronic and thermal Energies -459.822600 Eh
Sum of electronic and thermal Enthalpies -459.821656 Eh
Sum of electronic and thermal Free Energies -459.885379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1699 -1.0398 -4.6708 4.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8721 -14.2498 -36.9516 -0.9884 2.0187 -3.5887

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