GENERAL INFO

Title: 000294774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186008
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: -884.296842367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1399 -0.5289 0.5981 4.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6125 -110.9915 -120.9956 8.0875 8.8200 1.6615

JOB |

Energies

Energy Value Units
SCF Done: -884.296762119 Eh
Zero-point correction 0.326828 Eh
Thermal correction to Energy 0.346770 Eh
Thermal correction to Enthalpy 0.347714 Eh
Thermal correction to Gibbs Free Energy 0.278801 Eh
Sum of electronic and zero-point Energies -883.969934 Eh
Sum of electronic and thermal Energies -883.949992 Eh
Sum of electronic and thermal Enthalpies -883.949048 Eh
Sum of electronic and thermal Free Energies -884.017961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1743 0.1284 -0.5828 4.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5600 -109.5619 -121.7596 -10.3281 -5.8763 -0.4362

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