GENERAL INFO

Title: 000010953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6250
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: -345.345509169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3140 -1.5993 -0.1865 5.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4752 -40.7156 -40.0041 3.4127 0.1180 -0.5102

JOB |

Energies

Energy Value Units
SCF Done: -345.345487730 Eh
Zero-point correction 0.124221 Eh
Thermal correction to Energy 0.130684 Eh
Thermal correction to Enthalpy 0.131628 Eh
Thermal correction to Gibbs Free Energy 0.093692 Eh
Sum of electronic and zero-point Energies -345.221267 Eh
Sum of electronic and thermal Energies -345.214804 Eh
Sum of electronic and thermal Enthalpies -345.213860 Eh
Sum of electronic and thermal Free Energies -345.251796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2820 1.7110 0.0680 5.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9794 -40.8855 -40.0139 -3.7634 0.1466 -0.4102

Report data Creative Commons License
This HTML file Creative Commons License