GENERAL INFO

Title: 000234685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138014
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: -655.747185536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4803 1.3993 -0.2317 2.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6132 -93.1543 -87.1254 1.9146 0.2058 0.3546

JOB |

Energies

Energy Value Units
SCF Done: -655.747155366 Eh
Zero-point correction 0.279987 Eh
Thermal correction to Energy 0.294549 Eh
Thermal correction to Enthalpy 0.295493 Eh
Thermal correction to Gibbs Free Energy 0.238742 Eh
Sum of electronic and zero-point Energies -655.467168 Eh
Sum of electronic and thermal Energies -655.452607 Eh
Sum of electronic and thermal Enthalpies -655.451662 Eh
Sum of electronic and thermal Free Energies -655.508413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4764 0.6516 -1.2685 2.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4876 -87.6943 -92.6057 -0.4116 1.5830 1.7782

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