GENERAL INFO

Title: 000233179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O3
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: -924.727140205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5251 1.0007 2.9494 3.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6407 -122.3129 -122.5588 -10.0242 -6.1664 -0.8248

JOB |

Energies

Energy Value Units
SCF Done: -924.727145053 Eh
Zero-point correction 0.375235 Eh
Thermal correction to Energy 0.398352 Eh
Thermal correction to Enthalpy 0.399297 Eh
Thermal correction to Gibbs Free Energy 0.320959 Eh
Sum of electronic and zero-point Energies -924.351910 Eh
Sum of electronic and thermal Energies -924.328793 Eh
Sum of electronic and thermal Enthalpies -924.327849 Eh
Sum of electronic and thermal Free Energies -924.406186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5147 -0.4815 -3.0816 3.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3797 -123.7120 -123.1904 2.6933 -9.5504 3.4680

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