GENERAL INFO

Title: 000159099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -882.132090302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7583 7.2653 -2.5187 7.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7729 -119.5687 -112.4459 3.0511 -3.2913 -2.6439

JOB |

Energies

Energy Value Units
SCF Done: -882.132074079 Eh
Zero-point correction 0.299112 Eh
Thermal correction to Energy 0.317018 Eh
Thermal correction to Enthalpy 0.317962 Eh
Thermal correction to Gibbs Free Energy 0.254022 Eh
Sum of electronic and zero-point Energies -881.832962 Eh
Sum of electronic and thermal Energies -881.815056 Eh
Sum of electronic and thermal Enthalpies -881.814112 Eh
Sum of electronic and thermal Free Energies -881.878052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7395 -7.2877 -2.4587 7.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8404 -120.1678 -112.3810 3.4275 3.3366 2.7146

Report data Creative Commons License
This HTML file Creative Commons License