GENERAL INFO

Title: 000298854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.921904586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3865 -2.4225 -1.0967 3.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3113 -96.5789 -98.2753 -3.0653 0.7356 -1.9353

JOB |

Energies

Energy Value Units
SCF Done: -730.921913240 Eh
Zero-point correction 0.282351 Eh
Thermal correction to Energy 0.299259 Eh
Thermal correction to Enthalpy 0.300203 Eh
Thermal correction to Gibbs Free Energy 0.236988 Eh
Sum of electronic and zero-point Energies -730.639562 Eh
Sum of electronic and thermal Energies -730.622655 Eh
Sum of electronic and thermal Enthalpies -730.621710 Eh
Sum of electronic and thermal Free Energies -730.684926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4010 -2.5588 0.6757 3.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1754 -97.5008 -97.5726 2.2079 1.2941 2.0943

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