GENERAL INFO

Title: 000276587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O4
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: -959.428808916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2260 1.6757 1.1065 3.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4120 -111.5524 -122.7715 6.6870 3.8342 -7.5023

JOB |

Energies

Energy Value Units
SCF Done: -959.428786312 Eh
Zero-point correction 0.332788 Eh
Thermal correction to Energy 0.353569 Eh
Thermal correction to Enthalpy 0.354513 Eh
Thermal correction to Gibbs Free Energy 0.279950 Eh
Sum of electronic and zero-point Energies -959.095998 Eh
Sum of electronic and thermal Energies -959.075218 Eh
Sum of electronic and thermal Enthalpies -959.074274 Eh
Sum of electronic and thermal Free Energies -959.148837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0566 1.4544 1.7267 3.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5529 -107.3087 -125.4910 5.0464 6.6936 -1.6355

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