GENERAL INFO

Title: 000243793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147420
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: -730.912153935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1007 -2.9406 2.1256 3.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2281 -94.9406 -95.4136 -7.6584 2.6646 -2.4170

JOB |

Energies

Energy Value Units
SCF Done: -730.912145106 Eh
Zero-point correction 0.283290 Eh
Thermal correction to Energy 0.300469 Eh
Thermal correction to Enthalpy 0.301413 Eh
Thermal correction to Gibbs Free Energy 0.236073 Eh
Sum of electronic and zero-point Energies -730.628856 Eh
Sum of electronic and thermal Energies -730.611676 Eh
Sum of electronic and thermal Enthalpies -730.610732 Eh
Sum of electronic and thermal Free Energies -730.676072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2185 -3.5671 0.4107 3.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1075 -94.3973 -97.3162 -7.9843 -0.7906 -1.6332

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