GENERAL INFO

Title: 000226932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143611
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: -730.909138806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9676 1.8570 -0.9733 2.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3160 -95.2811 -98.4745 -2.2893 -5.2737 -0.5153

JOB |

Energies

Energy Value Units
SCF Done: -730.909131894 Eh
Zero-point correction 0.281642 Eh
Thermal correction to Energy 0.298542 Eh
Thermal correction to Enthalpy 0.299486 Eh
Thermal correction to Gibbs Free Energy 0.234381 Eh
Sum of electronic and zero-point Energies -730.627490 Eh
Sum of electronic and thermal Energies -730.610590 Eh
Sum of electronic and thermal Enthalpies -730.609646 Eh
Sum of electronic and thermal Free Energies -730.674751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9784 1.8643 -0.9484 2.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9087 -95.2714 -98.5768 -2.9627 -5.2878 -0.2029

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