GENERAL INFO

Title: 000268788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O5
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: -881.175056619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1370 1.2424 0.1347 1.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1632 -114.2720 -106.8021 -5.3347 3.6954 2.5585

JOB |

Energies

Energy Value Units
SCF Done: -881.175023780 Eh
Zero-point correction 0.292728 Eh
Thermal correction to Energy 0.310690 Eh
Thermal correction to Enthalpy 0.311634 Eh
Thermal correction to Gibbs Free Energy 0.246414 Eh
Sum of electronic and zero-point Energies -880.882296 Eh
Sum of electronic and thermal Energies -880.864334 Eh
Sum of electronic and thermal Enthalpies -880.863390 Eh
Sum of electronic and thermal Free Energies -880.928610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1648 0.1784 -1.2105 1.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2069 -107.2597 -113.3634 5.1145 -4.6230 3.5609

Report data Creative Commons License
This HTML file Creative Commons License