GENERAL INFO

Title: 000232493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O4
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: -957.062288892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4882 1.6254 0.4631 1.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2806 -119.9874 -116.9700 15.5515 -13.7448 2.2698

JOB |

Energies

Energy Value Units
SCF Done: -957.062364300 Eh
Zero-point correction 0.285374 Eh
Thermal correction to Energy 0.305773 Eh
Thermal correction to Enthalpy 0.306717 Eh
Thermal correction to Gibbs Free Energy 0.233335 Eh
Sum of electronic and zero-point Energies -956.776990 Eh
Sum of electronic and thermal Energies -956.756591 Eh
Sum of electronic and thermal Enthalpies -956.755647 Eh
Sum of electronic and thermal Free Energies -956.829030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7989 1.4626 -0.5628 1.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6174 -115.7264 -116.8900 -6.6905 -13.3179 0.4675

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