GENERAL INFO

Title: 000222974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132217
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: -806.028086406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0846 -1.6544 0.7493 1.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1009 -98.6850 -104.7509 5.7475 -4.3476 2.6501

JOB |

Energies

Energy Value Units
SCF Done: -806.028073723 Eh
Zero-point correction 0.285408 Eh
Thermal correction to Energy 0.304417 Eh
Thermal correction to Enthalpy 0.305362 Eh
Thermal correction to Gibbs Free Energy 0.233692 Eh
Sum of electronic and zero-point Energies -805.742666 Eh
Sum of electronic and thermal Energies -805.723656 Eh
Sum of electronic and thermal Enthalpies -805.722712 Eh
Sum of electronic and thermal Free Energies -805.794382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0638 1.4115 1.1443 1.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2500 -97.7464 -105.8187 4.5583 5.5534 -0.8784

Report data Creative Commons License
This HTML file Creative Commons License