GENERAL INFO

Title: 000256422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O7
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: -1377.49295510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6681 4.8129 -0.2265 5.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4691 -167.4623 -168.0596 1.5329 0.9222 3.8457

JOB |

Energies

Energy Value Units
SCF Done: -1377.49294151 Eh
Zero-point correction 0.414501 Eh
Thermal correction to Energy 0.444546 Eh
Thermal correction to Enthalpy 0.445490 Eh
Thermal correction to Gibbs Free Energy 0.352391 Eh
Sum of electronic and zero-point Energies -1377.078441 Eh
Sum of electronic and thermal Energies -1377.048395 Eh
Sum of electronic and thermal Enthalpies -1377.047451 Eh
Sum of electronic and thermal Free Energies -1377.140550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6741 4.8059 -0.2953 5.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6285 -167.9636 -168.2587 1.2113 2.3332 4.3032

Report data Creative Commons License
This HTML file Creative Commons License