GENERAL INFO

Title: 000016487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 8
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: -1218.43082070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8549 4.0300 -2.0386 7.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7368 -133.7853 -141.7937 4.6163 -8.4012 -0.4765

JOB |

Energies

Energy Value Units
SCF Done: -1218.43079973 Eh
Zero-point correction 0.275318 Eh
Thermal correction to Energy 0.298397 Eh
Thermal correction to Enthalpy 0.299341 Eh
Thermal correction to Gibbs Free Energy 0.221768 Eh
Sum of electronic and zero-point Energies -1218.155482 Eh
Sum of electronic and thermal Energies -1218.132403 Eh
Sum of electronic and thermal Enthalpies -1218.131459 Eh
Sum of electronic and thermal Free Energies -1218.209031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0948 -1.9825 3.6869 7.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9976 -141.0605 -135.9747 9.6707 -1.9302 1.1199

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