GENERAL INFO

Title: 000298686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O5
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: -570.637610139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9995 -2.3823 -2.0455 3.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8498 -56.1923 -57.0080 -5.4914 0.1952 4.9533

JOB |

Energies

Energy Value Units
SCF Done: -570.637599726 Eh
Zero-point correction 0.130453 Eh
Thermal correction to Energy 0.141263 Eh
Thermal correction to Enthalpy 0.142207 Eh
Thermal correction to Gibbs Free Energy 0.094783 Eh
Sum of electronic and zero-point Energies -570.507146 Eh
Sum of electronic and thermal Energies -570.496337 Eh
Sum of electronic and thermal Enthalpies -570.495393 Eh
Sum of electronic and thermal Free Energies -570.542817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9362 2.4825 1.9866 3.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6793 -56.6677 -57.1142 6.0821 -0.1068 4.9794

Report data Creative Commons License
This HTML file Creative Commons License