GENERAL INFO

Title: 000255291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12O9
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: -1132.97579003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0000 -0.0002 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9514 -150.9533 -107.0332 0.0026 -0.0005 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1132.97577972 Eh
Zero-point correction 0.099530 Eh
Thermal correction to Energy 0.115229 Eh
Thermal correction to Enthalpy 0.116173 Eh
Thermal correction to Gibbs Free Energy 0.055696 Eh
Sum of electronic and zero-point Energies -1132.876249 Eh
Sum of electronic and thermal Energies -1132.860551 Eh
Sum of electronic and thermal Enthalpies -1132.859607 Eh
Sum of electronic and thermal Free Energies -1132.920084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0005 0.0002 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9550 -150.9496 -107.0332 0.0010 0.0008 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License