GENERAL INFO

Title: 000111271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -991.921635406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.8013 0.0001 3.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2911 -113.3833 -110.4254 0.0001 -7.0436 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -991.921635341 Eh
Zero-point correction 0.255353 Eh
Thermal correction to Energy 0.274769 Eh
Thermal correction to Enthalpy 0.275713 Eh
Thermal correction to Gibbs Free Energy 0.202639 Eh
Sum of electronic and zero-point Energies -991.666282 Eh
Sum of electronic and thermal Energies -991.646866 Eh
Sum of electronic and thermal Enthalpies -991.645922 Eh
Sum of electronic and thermal Free Energies -991.718997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.8013 0.0005 3.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3084 -113.9974 -110.4080 0.0002 6.9832 0.0001

Report data Creative Commons License
This HTML file Creative Commons License