GENERAL INFO

Title: 000081432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 5
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: -881.186990303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9780 0.3011 -0.8972 1.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5627 -86.3347 -107.7397 -12.0637 -4.6631 -0.7602

JOB |

Energies

Energy Value Units
SCF Done: -881.186917754 Eh
Zero-point correction 0.289669 Eh
Thermal correction to Energy 0.309658 Eh
Thermal correction to Enthalpy 0.310603 Eh
Thermal correction to Gibbs Free Energy 0.239622 Eh
Sum of electronic and zero-point Energies -880.897248 Eh
Sum of electronic and thermal Energies -880.877259 Eh
Sum of electronic and thermal Enthalpies -880.876315 Eh
Sum of electronic and thermal Free Energies -880.947295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2876 0.9270 0.9540 1.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8092 -111.0031 -107.7826 3.8411 -1.5205 3.6913

Report data Creative Commons License
This HTML file Creative Commons License