GENERAL INFO

Title: 000067191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 8 O 6
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: -1369.09698363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.0604 -154.8183 -167.9276 -0.0008 0.0017 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1369.09698362 Eh
Zero-point correction 0.252643 Eh
Thermal correction to Energy 0.272988 Eh
Thermal correction to Enthalpy 0.273932 Eh
Thermal correction to Gibbs Free Energy 0.203735 Eh
Sum of electronic and zero-point Energies -1368.844341 Eh
Sum of electronic and thermal Energies -1368.823996 Eh
Sum of electronic and thermal Enthalpies -1368.823052 Eh
Sum of electronic and thermal Free Energies -1368.893248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.0604 -154.8183 -167.9276 -0.0005 0.0008 0.0016

Report data Creative Commons License
This HTML file Creative Commons License