GENERAL INFO

Title: 000003593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1068.09351020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2826 -4.0901 -1.2901 5.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9278 -142.2830 -120.1624 -4.6800 -2.8811 3.2580

JOB |

Energies

Energy Value Units
SCF Done: -1068.09351031 Eh
Zero-point correction 0.267229 Eh
Thermal correction to Energy 0.287357 Eh
Thermal correction to Enthalpy 0.288301 Eh
Thermal correction to Gibbs Free Energy 0.216405 Eh
Sum of electronic and zero-point Energies -1067.826281 Eh
Sum of electronic and thermal Energies -1067.806153 Eh
Sum of electronic and thermal Enthalpies -1067.805209 Eh
Sum of electronic and thermal Free Energies -1067.877106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1718 4.3712 -0.0862 5.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0498 -138.2674 -124.1856 6.6833 0.5960 9.1755

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