GENERAL INFO

Title: 000268220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164579
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: -957.084204729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5977 0.7205 -2.5226 2.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3887 -119.3074 -124.1247 3.9249 -2.5039 6.9501

JOB |

Energies

Energy Value Units
SCF Done: -957.084262617 Eh
Zero-point correction 0.287838 Eh
Thermal correction to Energy 0.307342 Eh
Thermal correction to Enthalpy 0.308287 Eh
Thermal correction to Gibbs Free Energy 0.237342 Eh
Sum of electronic and zero-point Energies -956.796424 Eh
Sum of electronic and thermal Energies -956.776920 Eh
Sum of electronic and thermal Enthalpies -956.775976 Eh
Sum of electronic and thermal Free Energies -956.846921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7774 -0.2530 2.5636 2.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5503 -117.0775 -126.1675 -3.4994 4.0787 5.3789

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