GENERAL INFO

Title: 000158914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96759
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: -991.979300623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8173 -5.9485 -0.0173 7.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0197 -124.4028 -116.5515 5.3834 -4.1103 -1.0565

JOB |

Energies

Energy Value Units
SCF Done: -991.979304897 Eh
Zero-point correction 0.255290 Eh
Thermal correction to Energy 0.274821 Eh
Thermal correction to Enthalpy 0.275765 Eh
Thermal correction to Gibbs Free Energy 0.206511 Eh
Sum of electronic and zero-point Energies -991.724015 Eh
Sum of electronic and thermal Energies -991.704484 Eh
Sum of electronic and thermal Enthalpies -991.703540 Eh
Sum of electronic and thermal Free Energies -991.772794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7190 6.0245 0.1619 7.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4246 -123.2771 -116.9232 -4.9599 2.7628 -0.6180

Report data Creative Commons License
This HTML file Creative Commons License