GENERAL INFO

Title: 000052275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -989.610792233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7115 0.3338 -1.3625 7.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9498 -118.5930 -111.7501 -19.5425 -8.2831 -1.5501

JOB |

Energies

Energy Value Units
SCF Done: -989.610812957 Eh
Zero-point correction 0.209926 Eh
Thermal correction to Energy 0.228187 Eh
Thermal correction to Enthalpy 0.229131 Eh
Thermal correction to Gibbs Free Energy 0.161137 Eh
Sum of electronic and zero-point Energies -989.400887 Eh
Sum of electronic and thermal Energies -989.382626 Eh
Sum of electronic and thermal Enthalpies -989.381682 Eh
Sum of electronic and thermal Free Energies -989.449676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6812 0.1062 1.5570 7.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0888 -119.6262 -112.0018 19.8237 -8.3560 1.8174

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