GENERAL INFO

Title: 000250780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O3
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: -885.536816663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4362 3.4748 -1.0679 4.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8268 -116.2421 -116.7156 16.4649 -18.9863 2.3247

JOB |

Energies

Energy Value Units
SCF Done: -885.536794960 Eh
Zero-point correction 0.355027 Eh
Thermal correction to Energy 0.372792 Eh
Thermal correction to Enthalpy 0.373737 Eh
Thermal correction to Gibbs Free Energy 0.310122 Eh
Sum of electronic and zero-point Energies -885.181768 Eh
Sum of electronic and thermal Energies -885.164002 Eh
Sum of electronic and thermal Enthalpies -885.163058 Eh
Sum of electronic and thermal Free Energies -885.226673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4846 3.5054 -0.8286 4.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3031 -116.9905 -116.5678 18.2316 -18.1853 2.5726

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