GENERAL INFO

Title: 000198782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 24 O 7
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: -1567.91178758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5074 -5.1044 -1.3371 5.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4589 -198.2729 -201.9391 -1.6309 2.6848 -9.5693

JOB |

Energies

Energy Value Units
SCF Done: -1567.91182335 Eh
Zero-point correction 0.447623 Eh
Thermal correction to Energy 0.478082 Eh
Thermal correction to Enthalpy 0.479026 Eh
Thermal correction to Gibbs Free Energy 0.385424 Eh
Sum of electronic and zero-point Energies -1567.464200 Eh
Sum of electronic and thermal Energies -1567.433741 Eh
Sum of electronic and thermal Enthalpies -1567.432797 Eh
Sum of electronic and thermal Free Energies -1567.526399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5268 -5.1583 -1.0873 5.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0260 -199.2330 -200.7675 -2.5559 3.3337 -9.5141

Report data Creative Commons License
This HTML file Creative Commons License