GENERAL INFO

Title: 000222594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O3
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: -884.306936953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2284 1.4470 0.3284 2.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3792 -118.1928 -109.7971 -0.6289 -0.8473 -1.8900

JOB |

Energies

Energy Value Units
SCF Done: -884.306863112 Eh
Zero-point correction 0.326907 Eh
Thermal correction to Energy 0.346437 Eh
Thermal correction to Enthalpy 0.347381 Eh
Thermal correction to Gibbs Free Energy 0.279595 Eh
Sum of electronic and zero-point Energies -883.979956 Eh
Sum of electronic and thermal Energies -883.960426 Eh
Sum of electronic and thermal Enthalpies -883.959482 Eh
Sum of electronic and thermal Free Energies -884.027268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3349 1.2779 -0.2895 2.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9800 -117.7478 -109.8152 0.3207 -0.6798 1.9193

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