GENERAL INFO

Title: 000226925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143618
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: -655.774769330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5653 -0.2016 1.5096 1.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7398 -85.7252 -92.5657 2.0530 0.8719 2.7546

JOB |

Energies

Energy Value Units
SCF Done: -655.774800328 Eh
Zero-point correction 0.279325 Eh
Thermal correction to Energy 0.295238 Eh
Thermal correction to Enthalpy 0.296182 Eh
Thermal correction to Gibbs Free Energy 0.233661 Eh
Sum of electronic and zero-point Energies -655.495476 Eh
Sum of electronic and thermal Energies -655.479563 Eh
Sum of electronic and thermal Enthalpies -655.478619 Eh
Sum of electronic and thermal Free Energies -655.541139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5080 0.4969 -1.4608 1.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6783 -88.0793 -90.9406 -1.5588 -0.8360 3.7181

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