GENERAL INFO

Title: 000250295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O2
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: -852.035017759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5356 2.1428 0.6416 5.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4170 -120.7834 -119.5344 11.3393 2.3746 -0.5746

JOB |

Energies

Energy Value Units
SCF Done: -852.035024072 Eh
Zero-point correction 0.425387 Eh
Thermal correction to Energy 0.443961 Eh
Thermal correction to Enthalpy 0.444905 Eh
Thermal correction to Gibbs Free Energy 0.380711 Eh
Sum of electronic and zero-point Energies -851.609637 Eh
Sum of electronic and thermal Energies -851.591063 Eh
Sum of electronic and thermal Enthalpies -851.590119 Eh
Sum of electronic and thermal Free Energies -851.654313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5173 -2.1939 -0.6273 5.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6656 -121.0740 -119.4869 -11.8950 -2.1277 -0.5085

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