GENERAL INFO

Title: /vacuum/complexes ofenoyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 14 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -649.685650761 Eh
Zero-point correction 0.194297 Eh
Thermal correction to Energy 0.213039 Eh
Thermal correction to Enthalpy 0.213984 Eh
Thermal correction to Gibbs Free Energy 0.146538 Eh
Sum of electronic and zero-point Energies -649.491354 Eh
Sum of electronic and thermal Energies -649.472611 Eh
Sum of electronic and thermal Enthalpies -649.471667 Eh
Sum of electronic and thermal Free Energies -649.539113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9858 0.0000 0.0000 7.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
2.9578 -23.6144 -30.9014 0.0000 0.0000 0.0000

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