GENERAL INFO

Title: 000113933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -806.037236864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8416 -1.9548 -0.4313 2.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9507 -98.0190 -103.6235 13.7033 2.9930 -0.9328

JOB |

Energies

Energy Value Units
SCF Done: -806.037225042 Eh
Zero-point correction 0.286552 Eh
Thermal correction to Energy 0.304868 Eh
Thermal correction to Enthalpy 0.305812 Eh
Thermal correction to Gibbs Free Energy 0.237934 Eh
Sum of electronic and zero-point Energies -805.750673 Eh
Sum of electronic and thermal Energies -805.732357 Eh
Sum of electronic and thermal Enthalpies -805.731413 Eh
Sum of electronic and thermal Free Energies -805.799291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8794 -1.9552 -0.3456 2.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2293 -98.5593 -103.6078 14.6691 2.5250 -1.4046

Report data Creative Commons License
This HTML file Creative Commons License