GENERAL INFO

Title: 000063025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 3
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: -1001.97183597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3766 -0.2420 2.0375 5.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6282 -130.2976 -138.3821 -1.5115 -3.9035 -0.8085

JOB |

Energies

Energy Value Units
SCF Done: -1001.97181071 Eh
Zero-point correction 0.414216 Eh
Thermal correction to Energy 0.435524 Eh
Thermal correction to Enthalpy 0.436468 Eh
Thermal correction to Gibbs Free Energy 0.365853 Eh
Sum of electronic and zero-point Energies -1001.557595 Eh
Sum of electronic and thermal Energies -1001.536287 Eh
Sum of electronic and thermal Enthalpies -1001.535343 Eh
Sum of electronic and thermal Free Energies -1001.605958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3431 0.1976 -2.1282 5.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3467 -130.3305 -138.6849 1.6783 4.4873 -0.8605

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