GENERAL INFO

Title: 000234392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135939
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: -730.877637466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2404 0.4767 -0.5593 0.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7476 -88.2147 -102.6382 14.2385 -3.5178 1.4304

JOB |

Energies

Energy Value Units
SCF Done: -730.877644480 Eh
Zero-point correction 0.283682 Eh
Thermal correction to Energy 0.299861 Eh
Thermal correction to Enthalpy 0.300805 Eh
Thermal correction to Gibbs Free Energy 0.237796 Eh
Sum of electronic and zero-point Energies -730.593963 Eh
Sum of electronic and thermal Energies -730.577784 Eh
Sum of electronic and thermal Enthalpies -730.576839 Eh
Sum of electronic and thermal Free Energies -730.639848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2374 0.4197 0.6045 0.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8386 -87.9887 -102.8646 -13.9319 -4.7273 -0.1404

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