GENERAL INFO

Title: 000223260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O8
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: -950.881668789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 -0.0342 0.0131 0.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3871 -117.0186 -86.9552 -1.1193 4.9250 -6.1521

JOB |

Energies

Energy Value Units
SCF Done: -950.881694582 Eh
Zero-point correction 0.212343 Eh
Thermal correction to Energy 0.230690 Eh
Thermal correction to Enthalpy 0.231635 Eh
Thermal correction to Gibbs Free Energy 0.162176 Eh
Sum of electronic and zero-point Energies -950.669352 Eh
Sum of electronic and thermal Energies -950.651004 Eh
Sum of electronic and thermal Enthalpies -950.650060 Eh
Sum of electronic and thermal Free Energies -950.719518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0298 0.0307 0.0196 0.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5499 -118.2093 -85.6003 0.1672 -5.0323 -0.7913

Report data Creative Commons License
This HTML file Creative Commons License