GENERAL INFO

Title: 000117716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90413
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: -538.234782363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4164 4.6568 -0.9060 4.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5958 -78.8198 -65.4801 -3.6007 0.6045 2.7993

JOB |

Energies

Energy Value Units
SCF Done: -538.234767839 Eh
Zero-point correction 0.207032 Eh
Thermal correction to Energy 0.219749 Eh
Thermal correction to Enthalpy 0.220693 Eh
Thermal correction to Gibbs Free Energy 0.167297 Eh
Sum of electronic and zero-point Energies -538.027736 Eh
Sum of electronic and thermal Energies -538.015019 Eh
Sum of electronic and thermal Enthalpies -538.014075 Eh
Sum of electronic and thermal Free Energies -538.067471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3820 -4.7404 0.3621 4.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6449 -78.8496 -65.0052 3.8618 -0.2652 1.1002

Report data Creative Commons License
This HTML file Creative Commons License