GENERAL INFO

Title: 000273435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O7
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: -1300.25569834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1604 -3.3303 0.3303 3.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1599 -160.6645 -153.7862 -7.1255 8.6443 10.3232

JOB |

Energies

Energy Value Units
SCF Done: -1300.25561142 Eh
Zero-point correction 0.382147 Eh
Thermal correction to Energy 0.407849 Eh
Thermal correction to Enthalpy 0.408793 Eh
Thermal correction to Gibbs Free Energy 0.327870 Eh
Sum of electronic and zero-point Energies -1299.873464 Eh
Sum of electronic and thermal Energies -1299.847763 Eh
Sum of electronic and thermal Enthalpies -1299.846819 Eh
Sum of electronic and thermal Free Energies -1299.927742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8390 3.3979 0.5429 3.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2581 -159.9092 -154.8156 -6.0095 -7.9963 -11.3220

Report data Creative Commons License
This HTML file Creative Commons License