GENERAL INFO

Title: 000091260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 O 2
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: -344.058544354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6869 3.8790 -0.1679 5.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1282 -40.7121 -40.7355 -0.1348 5.1437 -1.7825

JOB |

Energies

Energy Value Units
SCF Done: -344.058547184 Eh
Zero-point correction 0.097204 Eh
Thermal correction to Energy 0.104344 Eh
Thermal correction to Enthalpy 0.105288 Eh
Thermal correction to Gibbs Free Energy 0.065486 Eh
Sum of electronic and zero-point Energies -343.961344 Eh
Sum of electronic and thermal Energies -343.954203 Eh
Sum of electronic and thermal Enthalpies -343.953259 Eh
Sum of electronic and thermal Free Energies -343.993061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7734 3.5007 1.4748 5.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5735 -39.5575 -41.0313 -1.2848 3.7279 -1.9090

Report data Creative Commons License
This HTML file Creative Commons License