GENERAL INFO

Title: 000125094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 4
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: -497.999637833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5118 4.3336 -0.4061 4.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5065 -56.1909 -56.3857 4.4177 1.4543 -1.8758

JOB |

Energies

Energy Value Units
SCF Done: -497.999633895 Eh
Zero-point correction 0.173381 Eh
Thermal correction to Energy 0.184712 Eh
Thermal correction to Enthalpy 0.185656 Eh
Thermal correction to Gibbs Free Energy 0.137271 Eh
Sum of electronic and zero-point Energies -497.826253 Eh
Sum of electronic and thermal Energies -497.814922 Eh
Sum of electronic and thermal Enthalpies -497.813977 Eh
Sum of electronic and thermal Free Energies -497.862363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2983 4.1189 -1.6059 4.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5820 -58.0687 -55.3203 4.8922 1.0104 -1.1557

Report data Creative Commons License
This HTML file Creative Commons License