GENERAL INFO

Title: 000225604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O4
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: -1074.85889056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8223 -1.2985 -0.5048 1.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2606 -131.5535 -134.7404 -1.6765 -3.9217 6.9517

JOB |

Energies

Energy Value Units
SCF Done: -1074.85887301 Eh
Zero-point correction 0.372674 Eh
Thermal correction to Energy 0.396253 Eh
Thermal correction to Enthalpy 0.397198 Eh
Thermal correction to Gibbs Free Energy 0.313162 Eh
Sum of electronic and zero-point Energies -1074.486199 Eh
Sum of electronic and thermal Energies -1074.462620 Eh
Sum of electronic and thermal Enthalpies -1074.461675 Eh
Sum of electronic and thermal Free Energies -1074.545711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9956 -1.1848 -0.4731 1.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7212 -131.1364 -135.1623 -1.1794 -5.2288 5.7815

Report data Creative Commons License
This HTML file Creative Commons License