GENERAL INFO

Title: 000010957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6248
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: -346.536297025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2313 -0.6791 -0.6090 2.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2304 -43.7074 -43.0922 -5.6515 -2.7867 -0.9765

JOB |

Energies

Energy Value Units
SCF Done: -346.536299061 Eh
Zero-point correction 0.143165 Eh
Thermal correction to Energy 0.151832 Eh
Thermal correction to Enthalpy 0.152776 Eh
Thermal correction to Gibbs Free Energy 0.109145 Eh
Sum of electronic and zero-point Energies -346.393134 Eh
Sum of electronic and thermal Energies -346.384467 Eh
Sum of electronic and thermal Enthalpies -346.383523 Eh
Sum of electronic and thermal Free Energies -346.427154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2068 0.7265 -0.6422 2.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2764 -43.9682 -43.1658 -5.7645 2.8961 1.1142

Report data Creative Commons License
This HTML file Creative Commons License