GENERAL INFO

Title: 000031261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -345.324520712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0108 5.9721 0.0185 5.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2398 -47.6926 -40.1151 -0.0092 0.7310 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -345.324517709 Eh
Zero-point correction 0.117657 Eh
Thermal correction to Energy 0.124926 Eh
Thermal correction to Enthalpy 0.125871 Eh
Thermal correction to Gibbs Free Energy 0.085354 Eh
Sum of electronic and zero-point Energies -345.206861 Eh
Sum of electronic and thermal Energies -345.199591 Eh
Sum of electronic and thermal Enthalpies -345.198647 Eh
Sum of electronic and thermal Free Energies -345.239164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 -5.9721 0.0264 5.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2592 -48.1206 -40.0958 -0.0121 -0.7422 0.0004

Report data Creative Commons License
This HTML file Creative Commons License