GENERAL INFO

Title: 000096330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64405
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: -731.171037857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0132 1.6636 -0.2698 1.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0285 -84.6976 -101.8190 0.2537 -8.7297 -0.6930

JOB |

Energies

Energy Value Units
SCF Done: -731.171024868 Eh
Zero-point correction 0.295403 Eh
Thermal correction to Energy 0.313301 Eh
Thermal correction to Enthalpy 0.314245 Eh
Thermal correction to Gibbs Free Energy 0.246076 Eh
Sum of electronic and zero-point Energies -730.875622 Eh
Sum of electronic and thermal Energies -730.857724 Eh
Sum of electronic and thermal Enthalpies -730.856780 Eh
Sum of electronic and thermal Free Energies -730.924949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0077 1.6378 -0.3983 1.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3654 -85.3141 -102.2820 -0.3398 -7.7116 -1.9369

Report data Creative Commons License
This HTML file Creative Commons License