GENERAL INFO

Title: 000226541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143920
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: -924.802283678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5678 0.0517 2.8951 3.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1979 -119.2508 -128.4614 7.9413 -2.8020 -0.8512

JOB |

Energies

Energy Value Units
SCF Done: -924.802285239 Eh
Zero-point correction 0.381561 Eh
Thermal correction to Energy 0.401997 Eh
Thermal correction to Enthalpy 0.402941 Eh
Thermal correction to Gibbs Free Energy 0.333130 Eh
Sum of electronic and zero-point Energies -924.420724 Eh
Sum of electronic and thermal Energies -924.400288 Eh
Sum of electronic and thermal Enthalpies -924.399344 Eh
Sum of electronic and thermal Free Energies -924.469155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5784 -0.0400 -2.8894 3.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1290 -118.3561 -128.5269 -7.2420 2.5481 -0.7355

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