GENERAL INFO

Title: 000170948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105684
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: -731.162835369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4340 0.6527 0.3781 0.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1850 -82.9473 -97.2794 -3.9267 12.4400 1.7994

JOB |

Energies

Energy Value Units
SCF Done: -731.162829868 Eh
Zero-point correction 0.295407 Eh
Thermal correction to Energy 0.314425 Eh
Thermal correction to Enthalpy 0.315369 Eh
Thermal correction to Gibbs Free Energy 0.243020 Eh
Sum of electronic and zero-point Energies -730.867423 Eh
Sum of electronic and thermal Energies -730.848405 Eh
Sum of electronic and thermal Enthalpies -730.847461 Eh
Sum of electronic and thermal Free Energies -730.919810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4279 -0.6579 -0.3761 0.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8951 -83.0197 -97.5248 4.1040 -12.3346 2.0177

Report data Creative Commons License
This HTML file Creative Commons License