GENERAL INFO

Title: 000151740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1106.14549586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6815 -6.9903 -0.0841 7.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3166 -134.6753 -123.6813 -25.2410 2.8757 3.1376

JOB |

Energies

Energy Value Units
SCF Done: -1106.14547569 Eh
Zero-point correction 0.275898 Eh
Thermal correction to Energy 0.295052 Eh
Thermal correction to Enthalpy 0.295996 Eh
Thermal correction to Gibbs Free Energy 0.228561 Eh
Sum of electronic and zero-point Energies -1105.869578 Eh
Sum of electronic and thermal Energies -1105.850424 Eh
Sum of electronic and thermal Enthalpies -1105.849480 Eh
Sum of electronic and thermal Free Energies -1105.916915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1098 6.9235 0.4105 7.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9019 -131.0787 -124.3295 -23.2579 -5.1820 -3.6110

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