GENERAL INFO

Title: 000239571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2
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: -655.751307714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8613 0.2135 -0.3354 0.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0241 -86.7411 -95.1102 -3.0596 -1.6276 -3.9107

JOB |

Energies

Energy Value Units
SCF Done: -655.751308661 Eh
Zero-point correction 0.279574 Eh
Thermal correction to Energy 0.294622 Eh
Thermal correction to Enthalpy 0.295566 Eh
Thermal correction to Gibbs Free Energy 0.235887 Eh
Sum of electronic and zero-point Energies -655.471734 Eh
Sum of electronic and thermal Energies -655.456686 Eh
Sum of electronic and thermal Enthalpies -655.455742 Eh
Sum of electronic and thermal Free Energies -655.515422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8515 0.2258 0.3525 0.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7814 -86.5328 -95.2230 3.0565 -2.1495 3.5769

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