GENERAL INFO

Title: 000257898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O5
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: -1032.20430294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0751 5.0840 1.6449 5.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4273 -113.3927 -130.0817 4.7529 -11.3902 2.9206

JOB |

Energies

Energy Value Units
SCF Done: -1032.20428114 Eh
Zero-point correction 0.290552 Eh
Thermal correction to Energy 0.311998 Eh
Thermal correction to Enthalpy 0.312942 Eh
Thermal correction to Gibbs Free Energy 0.238413 Eh
Sum of electronic and zero-point Energies -1031.913729 Eh
Sum of electronic and thermal Energies -1031.892283 Eh
Sum of electronic and thermal Enthalpies -1031.891339 Eh
Sum of electronic and thermal Free Energies -1031.965868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5027 5.4950 -0.6399 5.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7895 -113.4343 -129.6410 -2.6272 -12.7517 -1.1241

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