GENERAL INFO

Title: 000015146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 3
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: -421.681568699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8648 -0.8086 -0.1678 1.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9197 -46.7005 -53.5313 1.8241 -2.9529 2.8773

JOB |

Energies

Energy Value Units
SCF Done: -421.681567357 Eh
Zero-point correction 0.146783 Eh
Thermal correction to Energy 0.156859 Eh
Thermal correction to Enthalpy 0.157804 Eh
Thermal correction to Gibbs Free Energy 0.110848 Eh
Sum of electronic and zero-point Energies -421.534785 Eh
Sum of electronic and thermal Energies -421.524708 Eh
Sum of electronic and thermal Enthalpies -421.523764 Eh
Sum of electronic and thermal Free Energies -421.570720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8892 -0.7981 0.0483 1.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1802 -45.9745 -54.1543 -1.7600 -3.6140 -1.4541

Report data Creative Commons License
This HTML file Creative Commons License