GENERAL INFO

Title: 000012417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 1
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: -271.380107241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0736 0.8512 0.0052 3.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1035 -36.6993 -37.0972 -0.9134 0.0054 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -271.380121227 Eh
Zero-point correction 0.137383 Eh
Thermal correction to Energy 0.145188 Eh
Thermal correction to Enthalpy 0.146132 Eh
Thermal correction to Gibbs Free Energy 0.106252 Eh
Sum of electronic and zero-point Energies -271.242738 Eh
Sum of electronic and thermal Energies -271.234933 Eh
Sum of electronic and thermal Enthalpies -271.233989 Eh
Sum of electronic and thermal Free Energies -271.273869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0902 -0.7886 0.0003 3.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5667 -36.6476 -37.0972 -0.7613 -0.0036 0.0027

Report data Creative Commons License
This HTML file Creative Commons License