GENERAL INFO

Title: 000130237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1032.18779685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7409 4.8476 -0.4081 5.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4582 -122.3629 -133.1829 -22.7206 1.8721 0.9282

JOB |

Energies

Energy Value Units
SCF Done: -1032.18777371 Eh
Zero-point correction 0.290700 Eh
Thermal correction to Energy 0.311735 Eh
Thermal correction to Enthalpy 0.312679 Eh
Thermal correction to Gibbs Free Energy 0.238968 Eh
Sum of electronic and zero-point Energies -1031.897073 Eh
Sum of electronic and thermal Energies -1031.876039 Eh
Sum of electronic and thermal Enthalpies -1031.875095 Eh
Sum of electronic and thermal Free Energies -1031.948806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7592 -4.7676 0.9348 5.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6890 -123.9491 -132.1942 -22.9882 3.1021 -2.7917

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