GENERAL INFO

Title: 000287820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184627
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: -884.346817426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2999 3.5483 0.2509 4.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8967 -117.5427 -119.5806 -24.4512 0.0224 -0.7703

JOB |

Energies

Energy Value Units
SCF Done: -884.346741106 Eh
Zero-point correction 0.330683 Eh
Thermal correction to Energy 0.349570 Eh
Thermal correction to Enthalpy 0.350514 Eh
Thermal correction to Gibbs Free Energy 0.283540 Eh
Sum of electronic and zero-point Energies -884.016058 Eh
Sum of electronic and thermal Energies -883.997171 Eh
Sum of electronic and thermal Enthalpies -883.996227 Eh
Sum of electronic and thermal Free Energies -884.063201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3507 -3.4675 -0.5374 4.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3898 -117.4003 -119.8621 25.1447 2.3518 -1.2839

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