GENERAL INFO

Title: 000289515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O4
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: -999.935593138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0548 -0.8756 1.5623 2.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3043 -129.4037 -131.4806 -14.2839 7.2609 -1.4199

JOB |

Energies

Energy Value Units
SCF Done: -999.935635353 Eh
Zero-point correction 0.385091 Eh
Thermal correction to Energy 0.406751 Eh
Thermal correction to Enthalpy 0.407695 Eh
Thermal correction to Gibbs Free Energy 0.335753 Eh
Sum of electronic and zero-point Energies -999.550544 Eh
Sum of electronic and thermal Energies -999.528884 Eh
Sum of electronic and thermal Enthalpies -999.527940 Eh
Sum of electronic and thermal Free Energies -999.599883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1047 0.8849 -1.5220 2.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7856 -129.1314 -131.4713 14.2635 -7.3407 -1.7926

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