GENERAL INFO

Title: 000007750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4129
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: -345.324233663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1366 1.5438 0.4715 1.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2398 -44.6083 -43.0922 3.6171 0.9499 -0.4750

JOB |

Energies

Energy Value Units
SCF Done: -345.324240142 Eh
Zero-point correction 0.119604 Eh
Thermal correction to Energy 0.127958 Eh
Thermal correction to Enthalpy 0.128902 Eh
Thermal correction to Gibbs Free Energy 0.085588 Eh
Sum of electronic and zero-point Energies -345.204636 Eh
Sum of electronic and thermal Energies -345.196282 Eh
Sum of electronic and thermal Enthalpies -345.195338 Eh
Sum of electronic and thermal Free Energies -345.238652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1177 -1.6157 0.0014 1.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3461 -44.5572 -42.9595 3.7110 0.0282 -0.0109

Report data Creative Commons License
This HTML file Creative Commons License