GENERAL INFO

Title: 000104891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -809.306333635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1730 3.0949 -1.4786 5.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7049 -115.5911 -102.3275 22.3872 -9.0514 -5.1168

JOB |

Energies

Energy Value Units
SCF Done: -809.306331992 Eh
Zero-point correction 0.332656 Eh
Thermal correction to Energy 0.354532 Eh
Thermal correction to Enthalpy 0.355476 Eh
Thermal correction to Gibbs Free Energy 0.277138 Eh
Sum of electronic and zero-point Energies -808.973676 Eh
Sum of electronic and thermal Energies -808.951800 Eh
Sum of electronic and thermal Enthalpies -808.950856 Eh
Sum of electronic and thermal Free Energies -809.029194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1717 3.4296 -0.1036 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0032 -109.5249 -109.0090 -23.2457 2.5265 8.1279

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