GENERAL INFO

Title: 000185341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111152
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: -1073.60659432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8932 -2.2200 0.3913 5.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7957 -154.1494 -136.3646 14.4275 -1.7836 3.2524

JOB |

Energies

Energy Value Units
SCF Done: -1073.60658500 Eh
Zero-point correction 0.348475 Eh
Thermal correction to Energy 0.371243 Eh
Thermal correction to Enthalpy 0.372187 Eh
Thermal correction to Gibbs Free Energy 0.292939 Eh
Sum of electronic and zero-point Energies -1073.258110 Eh
Sum of electronic and thermal Energies -1073.235342 Eh
Sum of electronic and thermal Enthalpies -1073.234398 Eh
Sum of electronic and thermal Free Energies -1073.313646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9333 -2.1296 0.3885 5.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1584 -153.6234 -136.1569 15.9358 -0.5746 2.7298

Report data Creative Commons License
This HTML file Creative Commons License