GENERAL INFO

Title: 000289431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O4
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: -806.024890445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0371 0.5536 -1.0627 1.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0033 -81.0992 -103.4932 -5.2402 1.7167 -2.3441

JOB |

Energies

Energy Value Units
SCF Done: -806.024895062 Eh
Zero-point correction 0.287006 Eh
Thermal correction to Energy 0.305252 Eh
Thermal correction to Enthalpy 0.306196 Eh
Thermal correction to Gibbs Free Energy 0.236222 Eh
Sum of electronic and zero-point Energies -805.737889 Eh
Sum of electronic and thermal Energies -805.719643 Eh
Sum of electronic and thermal Enthalpies -805.718699 Eh
Sum of electronic and thermal Free Energies -805.788673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1673 0.7714 -0.9023 1.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6426 -82.7395 -103.2918 -7.0867 -0.0514 3.3281

Report data Creative Commons License
This HTML file Creative Commons License