GENERAL INFO

Title: 000124615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -419.262038457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0988 -0.8091 -2.7344 3.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0717 -44.5137 -48.6595 -7.3510 -3.6457 1.7625

JOB |

Energies

Energy Value Units
SCF Done: -419.262054902 Eh
Zero-point correction 0.102698 Eh
Thermal correction to Energy 0.110603 Eh
Thermal correction to Enthalpy 0.111547 Eh
Thermal correction to Gibbs Free Energy 0.069563 Eh
Sum of electronic and zero-point Energies -419.159357 Eh
Sum of electronic and thermal Energies -419.151452 Eh
Sum of electronic and thermal Enthalpies -419.150508 Eh
Sum of electronic and thermal Free Energies -419.192492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2027 0.7792 -2.6603 3.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2837 -46.1123 -47.8175 -7.7598 3.9560 -1.9724

Report data Creative Commons License
This HTML file Creative Commons License