GENERAL INFO

Title: 000227274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O9
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: -1181.81526277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6456 1.7196 -0.6008 2.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1808 -121.4982 -122.8069 4.9557 -4.6576 13.1618

JOB |

Energies

Energy Value Units
SCF Done: -1181.81525847 Eh
Zero-point correction 0.303394 Eh
Thermal correction to Energy 0.328412 Eh
Thermal correction to Enthalpy 0.329357 Eh
Thermal correction to Gibbs Free Energy 0.242760 Eh
Sum of electronic and zero-point Energies -1181.511865 Eh
Sum of electronic and thermal Energies -1181.486846 Eh
Sum of electronic and thermal Enthalpies -1181.485902 Eh
Sum of electronic and thermal Free Energies -1181.572498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6526 -1.7074 0.6180 2.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6876 -117.5361 -126.2508 -7.7102 2.8026 11.2297

Report data Creative Commons License
This HTML file Creative Commons License