GENERAL INFO

Title: 000119268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1073.61389869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5268 -1.2939 3.2182 3.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7726 -118.8034 -142.9820 -2.6293 5.2645 2.1303

JOB |

Energies

Energy Value Units
SCF Done: -1073.61391540 Eh
Zero-point correction 0.350242 Eh
Thermal correction to Energy 0.372052 Eh
Thermal correction to Enthalpy 0.372996 Eh
Thermal correction to Gibbs Free Energy 0.298774 Eh
Sum of electronic and zero-point Energies -1073.263674 Eh
Sum of electronic and thermal Energies -1073.241863 Eh
Sum of electronic and thermal Enthalpies -1073.240919 Eh
Sum of electronic and thermal Free Energies -1073.315141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7056 1.1743 3.1740 3.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1423 -118.9709 -143.8313 -2.4421 -5.2653 -1.8759

Report data Creative Commons License
This HTML file Creative Commons License