GENERAL INFO

Title: 000060675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 5
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: -991.814355331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7929 4.8126 2.0091 6.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6470 -117.4208 -123.7685 -12.1868 -2.1335 -2.1162

JOB |

Energies

Energy Value Units
SCF Done: -991.814410335 Eh
Zero-point correction 0.241669 Eh
Thermal correction to Energy 0.258513 Eh
Thermal correction to Enthalpy 0.259457 Eh
Thermal correction to Gibbs Free Energy 0.196547 Eh
Sum of electronic and zero-point Energies -991.572741 Eh
Sum of electronic and thermal Energies -991.555897 Eh
Sum of electronic and thermal Enthalpies -991.554953 Eh
Sum of electronic and thermal Free Energies -991.617863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7959 4.5638 -2.5195 6.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8505 -116.5313 -124.0719 12.0693 -2.6072 1.4729

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