GENERAL INFO

Title: 000251160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O
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: -580.625413230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2737 1.6443 2.1505 2.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1372 -80.8251 -90.8619 -3.2873 -3.0549 -3.6663

JOB |

Energies

Energy Value Units
SCF Done: -580.625413461 Eh
Zero-point correction 0.272109 Eh
Thermal correction to Energy 0.288317 Eh
Thermal correction to Enthalpy 0.289261 Eh
Thermal correction to Gibbs Free Energy 0.226614 Eh
Sum of electronic and zero-point Energies -580.353305 Eh
Sum of electronic and thermal Energies -580.337097 Eh
Sum of electronic and thermal Enthalpies -580.336152 Eh
Sum of electronic and thermal Free Energies -580.398800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1871 -1.9371 -1.9459 2.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5975 -81.8614 -90.2019 3.1725 2.2298 -4.9425

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