GENERAL INFO

Title: 000263286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167775
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: -884.289741044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8217 3.5831 -2.9684 4.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7189 -138.1913 -103.8864 -10.9844 -7.9728 2.6707

JOB |

Energies

Energy Value Units
SCF Done: -884.289731789 Eh
Zero-point correction 0.329571 Eh
Thermal correction to Energy 0.349139 Eh
Thermal correction to Enthalpy 0.350084 Eh
Thermal correction to Gibbs Free Energy 0.279858 Eh
Sum of electronic and zero-point Energies -883.960161 Eh
Sum of electronic and thermal Energies -883.940592 Eh
Sum of electronic and thermal Enthalpies -883.939648 Eh
Sum of electronic and thermal Free Energies -884.009874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0247 -3.4792 -2.9605 4.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1839 -137.2339 -105.1054 -11.5831 7.8903 -2.9501

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