GENERAL INFO

Title: 000195603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118551
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: -1068.09552007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5903 -3.4658 -0.4745 4.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3878 -142.3317 -123.4177 1.0159 13.9056 10.6289

JOB |

Energies

Energy Value Units
SCF Done: -1068.09550045 Eh
Zero-point correction 0.267597 Eh
Thermal correction to Energy 0.287421 Eh
Thermal correction to Enthalpy 0.288365 Eh
Thermal correction to Gibbs Free Energy 0.218915 Eh
Sum of electronic and zero-point Energies -1067.827904 Eh
Sum of electronic and thermal Energies -1067.808080 Eh
Sum of electronic and thermal Enthalpies -1067.807136 Eh
Sum of electronic and thermal Free Energies -1067.876585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5653 -3.0260 -1.7928 4.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1865 -146.9251 -119.2516 -3.8373 12.5596 1.2352

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