GENERAL INFO

Title: 000188524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 7
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: -1143.26654489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0564 5.1202 -2.4265 5.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7701 -123.5896 -133.6388 12.4791 17.4255 -2.5094

JOB |

Energies

Energy Value Units
SCF Done: -1143.26649690 Eh
Zero-point correction 0.272612 Eh
Thermal correction to Energy 0.292874 Eh
Thermal correction to Enthalpy 0.293818 Eh
Thermal correction to Gibbs Free Energy 0.223624 Eh
Sum of electronic and zero-point Energies -1142.993884 Eh
Sum of electronic and thermal Energies -1142.973623 Eh
Sum of electronic and thermal Enthalpies -1142.972679 Eh
Sum of electronic and thermal Free Energies -1143.042873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8608 5.2339 -2.2547 5.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8689 -122.7689 -134.5868 11.6262 17.8549 -1.6202

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