GENERAL INFO

Title: 000180229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 4
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: -999.865044525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0826 0.9995 -0.5372 2.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7863 -122.6953 -136.2707 -2.5924 -11.8020 -1.2839

JOB |

Energies

Energy Value Units
SCF Done: -999.864972775 Eh
Zero-point correction 0.382472 Eh
Thermal correction to Energy 0.404225 Eh
Thermal correction to Enthalpy 0.405169 Eh
Thermal correction to Gibbs Free Energy 0.332262 Eh
Sum of electronic and zero-point Energies -999.482501 Eh
Sum of electronic and thermal Energies -999.460748 Eh
Sum of electronic and thermal Enthalpies -999.459804 Eh
Sum of electronic and thermal Free Energies -999.532711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2311 0.6019 -0.5375 2.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8147 -123.9597 -136.0652 -4.2628 -11.3086 -3.5732

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