GENERAL INFO

Title: 000289530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183334
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: -580.585935215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1707 -0.0657 0.2451 5.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5714 -80.2650 -84.0033 4.4319 0.1756 -1.4738

JOB |

Energies

Energy Value Units
SCF Done: -580.585841592 Eh
Zero-point correction 0.276529 Eh
Thermal correction to Energy 0.289905 Eh
Thermal correction to Enthalpy 0.290849 Eh
Thermal correction to Gibbs Free Energy 0.236253 Eh
Sum of electronic and zero-point Energies -580.309313 Eh
Sum of electronic and thermal Energies -580.295937 Eh
Sum of electronic and thermal Enthalpies -580.294993 Eh
Sum of electronic and thermal Free Energies -580.349589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1402 0.5750 0.2200 5.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9716 -81.4166 -83.9876 6.8390 -0.0268 1.5309

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