GENERAL INFO

Title: 000226930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143613
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: -730.898834858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5757 -0.4942 -1.3141 2.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0034 -92.8530 -95.9703 -4.5936 4.0101 3.4320

JOB |

Energies

Energy Value Units
SCF Done: -730.898838319 Eh
Zero-point correction 0.282516 Eh
Thermal correction to Energy 0.299818 Eh
Thermal correction to Enthalpy 0.300763 Eh
Thermal correction to Gibbs Free Energy 0.232954 Eh
Sum of electronic and zero-point Energies -730.616323 Eh
Sum of electronic and thermal Energies -730.599020 Eh
Sum of electronic and thermal Enthalpies -730.598076 Eh
Sum of electronic and thermal Free Energies -730.665884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5505 -0.5807 1.3280 2.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6154 -92.5752 -96.1995 3.9319 4.0841 -3.1892

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