GENERAL INFO

Title: 000068324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -731.169737684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5119 -1.9317 1.9158 3.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3557 -94.3973 -94.4076 2.3443 -4.6260 3.0450

JOB |

Energies

Energy Value Units
SCF Done: -731.169720539 Eh
Zero-point correction 0.293258 Eh
Thermal correction to Energy 0.311171 Eh
Thermal correction to Enthalpy 0.312115 Eh
Thermal correction to Gibbs Free Energy 0.248070 Eh
Sum of electronic and zero-point Energies -730.876463 Eh
Sum of electronic and thermal Energies -730.858549 Eh
Sum of electronic and thermal Enthalpies -730.857605 Eh
Sum of electronic and thermal Free Energies -730.921650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6218 2.0637 -1.6726 3.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7666 -93.5793 -93.7371 5.6000 -1.5589 2.5842

Report data Creative Commons License
This HTML file Creative Commons License