GENERAL INFO

Title: 000129163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 O 8
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: -1565.71998094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3396 -2.8728 0.4188 2.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9923 -198.2971 -195.2467 5.3587 -14.8467 -1.2353

JOB |

Energies

Energy Value Units
SCF Done: -1565.71990856 Eh
Zero-point correction 0.418184 Eh
Thermal correction to Energy 0.447671 Eh
Thermal correction to Enthalpy 0.448615 Eh
Thermal correction to Gibbs Free Energy 0.356940 Eh
Sum of electronic and zero-point Energies -1565.301725 Eh
Sum of electronic and thermal Energies -1565.272237 Eh
Sum of electronic and thermal Enthalpies -1565.271293 Eh
Sum of electronic and thermal Free Energies -1565.362969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2985 2.9082 0.0129 2.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3486 -197.6844 -195.6531 -7.8677 13.9196 -1.8548

Report data Creative Commons License
This HTML file Creative Commons License