GENERAL INFO

Title: 000014642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9173
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: -809.425463783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1828 3.5692 0.0163 3.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8999 -105.3676 -110.7816 -15.6640 -0.2809 -0.1151

JOB |

Energies

Energy Value Units
SCF Done: -809.425447711 Eh
Zero-point correction 0.338613 Eh
Thermal correction to Energy 0.358676 Eh
Thermal correction to Enthalpy 0.359620 Eh
Thermal correction to Gibbs Free Energy 0.286031 Eh
Sum of electronic and zero-point Energies -809.086835 Eh
Sum of electronic and thermal Energies -809.066772 Eh
Sum of electronic and thermal Enthalpies -809.065827 Eh
Sum of electronic and thermal Free Energies -809.139417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1849 -3.5678 -0.0751 3.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5934 -105.5453 -110.7703 -16.7147 -0.1964 0.3235

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