GENERAL INFO

Title: 000264854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167089
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: -885.519234196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1682 1.2268 -3.5786 3.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4695 -103.4674 -128.6640 6.3122 6.6655 0.6057

JOB |

Energies

Energy Value Units
SCF Done: -885.519180903 Eh
Zero-point correction 0.352268 Eh
Thermal correction to Energy 0.371935 Eh
Thermal correction to Enthalpy 0.372879 Eh
Thermal correction to Gibbs Free Energy 0.302293 Eh
Sum of electronic and zero-point Energies -885.166913 Eh
Sum of electronic and thermal Energies -885.147246 Eh
Sum of electronic and thermal Enthalpies -885.146302 Eh
Sum of electronic and thermal Free Energies -885.216888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3710 0.8874 -3.6066 3.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9735 -101.3811 -128.7803 5.0830 5.9404 1.5089

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