GENERAL INFO

Title: 000189825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1066.94167191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0157 1.4185 1.7978 3.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1313 -129.4597 -126.6865 -1.8557 2.0104 -7.3476

JOB |

Energies

Energy Value Units
SCF Done: -1066.94168009 Eh
Zero-point correction 0.244689 Eh
Thermal correction to Energy 0.263787 Eh
Thermal correction to Enthalpy 0.264731 Eh
Thermal correction to Gibbs Free Energy 0.198184 Eh
Sum of electronic and zero-point Energies -1066.696991 Eh
Sum of electronic and thermal Energies -1066.677893 Eh
Sum of electronic and thermal Enthalpies -1066.676949 Eh
Sum of electronic and thermal Free Energies -1066.743496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0466 -1.3648 1.7870 3.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8868 -129.1552 -127.0103 -1.7282 -2.3430 7.4304

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