GENERAL INFO

Title: 000024987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -538.200741308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7701 -2.8370 -0.7925 3.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3554 -68.0020 -69.2389 9.1747 3.6723 1.3844

JOB |

Energies

Energy Value Units
SCF Done: -538.200709853 Eh
Zero-point correction 0.208097 Eh
Thermal correction to Energy 0.221347 Eh
Thermal correction to Enthalpy 0.222291 Eh
Thermal correction to Gibbs Free Energy 0.166305 Eh
Sum of electronic and zero-point Energies -537.992613 Eh
Sum of electronic and thermal Energies -537.979363 Eh
Sum of electronic and thermal Enthalpies -537.978418 Eh
Sum of electronic and thermal Free Energies -538.034405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6358 -2.3252 -1.9306 3.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8950 -70.7502 -68.3636 6.8126 7.3283 0.4757

Report data Creative Commons License
This HTML file Creative Commons License