GENERAL INFO

Title: 000245686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O7
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: -1376.28064737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2973 1.4373 -1.9132 2.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2089 -157.5944 -149.8630 -10.3230 -10.2337 7.2261

JOB |

Energies

Energy Value Units
SCF Done: -1376.28055572 Eh
Zero-point correction 0.393140 Eh
Thermal correction to Energy 0.422005 Eh
Thermal correction to Enthalpy 0.422949 Eh
Thermal correction to Gibbs Free Energy 0.327941 Eh
Sum of electronic and zero-point Energies -1375.887416 Eh
Sum of electronic and thermal Energies -1375.858551 Eh
Sum of electronic and thermal Enthalpies -1375.857606 Eh
Sum of electronic and thermal Free Energies -1375.952615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2468 -2.0725 1.2087 2.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7533 -151.7187 -154.3736 7.9806 10.7723 8.7131

Report data Creative Commons License
This HTML file Creative Commons License