GENERAL INFO

Title: 000219353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O4
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: -807.260314923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.3425 -3.2766 3.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8441 -100.2468 -111.4582 0.0151 0.0093 5.7032

JOB |

Energies

Energy Value Units
SCF Done: -807.260306007 Eh
Zero-point correction 0.311457 Eh
Thermal correction to Energy 0.327583 Eh
Thermal correction to Enthalpy 0.328527 Eh
Thermal correction to Gibbs Free Energy 0.265031 Eh
Sum of electronic and zero-point Energies -806.948849 Eh
Sum of electronic and thermal Energies -806.932723 Eh
Sum of electronic and thermal Enthalpies -806.931779 Eh
Sum of electronic and thermal Free Energies -806.995275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 1.3749 -3.2632 3.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8443 -100.6035 -110.9345 0.0062 0.0001 6.0144

Report data Creative Commons License
This HTML file Creative Commons License