GENERAL INFO

Title: 000241604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.670485077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0900 0.4796 -2.5079 2.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7383 -86.3751 -93.3864 -3.8286 0.0133 4.8470

JOB |

Energies

Energy Value Units
SCF Done: -729.670475779 Eh
Zero-point correction 0.260696 Eh
Thermal correction to Energy 0.276518 Eh
Thermal correction to Enthalpy 0.277463 Eh
Thermal correction to Gibbs Free Energy 0.215332 Eh
Sum of electronic and zero-point Energies -729.409779 Eh
Sum of electronic and thermal Energies -729.393957 Eh
Sum of electronic and thermal Enthalpies -729.393013 Eh
Sum of electronic and thermal Free Energies -729.455143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0788 0.5166 -2.5054 2.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0568 -86.5250 -93.3807 -3.8917 0.2374 5.1768

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