GENERAL INFO

Title: 000007915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -346.554594202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2334 -1.3131 -0.9039 2.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8584 -45.0945 -43.1886 -5.1398 -2.9682 -2.1019

JOB |

Energies

Energy Value Units
SCF Done: -346.554590367 Eh
Zero-point correction 0.142356 Eh
Thermal correction to Energy 0.150552 Eh
Thermal correction to Enthalpy 0.151496 Eh
Thermal correction to Gibbs Free Energy 0.109658 Eh
Sum of electronic and zero-point Energies -346.412235 Eh
Sum of electronic and thermal Energies -346.404039 Eh
Sum of electronic and thermal Enthalpies -346.403095 Eh
Sum of electronic and thermal Free Energies -346.444932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0904 -1.3857 0.9759 2.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9729 -45.8083 -43.6562 4.2245 -3.2209 2.6833

Report data Creative Commons License
This HTML file Creative Commons License