GENERAL INFO

Title: 000281682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O8
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: -1375.37942847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7977 1.0673 -2.7370 3.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3493 -160.3967 -152.1298 -2.4638 -13.2978 6.2221

JOB |

Energies

Energy Value Units
SCF Done: -1375.37942038 Eh
Zero-point correction 0.384517 Eh
Thermal correction to Energy 0.414213 Eh
Thermal correction to Enthalpy 0.415157 Eh
Thermal correction to Gibbs Free Energy 0.320110 Eh
Sum of electronic and zero-point Energies -1374.994903 Eh
Sum of electronic and thermal Energies -1374.965207 Eh
Sum of electronic and thermal Enthalpies -1374.964263 Eh
Sum of electronic and thermal Free Energies -1375.059311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8368 -0.9801 -2.7577 3.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1214 -159.9422 -152.6109 -3.1472 13.1167 -6.5329

Report data Creative Commons License
This HTML file Creative Commons License