GENERAL INFO

Title: 000236996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144862
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: -1032.22430293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9371 -0.0012 1.8263 2.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1461 -130.8573 -130.6727 0.0042 -8.0739 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -1032.22430137 Eh
Zero-point correction 0.291624 Eh
Thermal correction to Energy 0.312652 Eh
Thermal correction to Enthalpy 0.313596 Eh
Thermal correction to Gibbs Free Energy 0.239237 Eh
Sum of electronic and zero-point Energies -1031.932677 Eh
Sum of electronic and thermal Energies -1031.911650 Eh
Sum of electronic and thermal Enthalpies -1031.910705 Eh
Sum of electronic and thermal Free Energies -1031.985065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8166 0.0016 -1.9459 2.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1861 -130.8576 -132.0285 -0.0030 5.0775 -0.0064

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