GENERAL INFO

Title: 000158160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 3
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: -924.724780096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1925 1.9244 -0.6960 2.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3318 -120.3710 -129.9604 -9.0494 -7.8677 4.1279

JOB |

Energies

Energy Value Units
SCF Done: -924.724754795 Eh
Zero-point correction 0.374268 Eh
Thermal correction to Energy 0.396815 Eh
Thermal correction to Enthalpy 0.397759 Eh
Thermal correction to Gibbs Free Energy 0.320370 Eh
Sum of electronic and zero-point Energies -924.350487 Eh
Sum of electronic and thermal Energies -924.327940 Eh
Sum of electronic and thermal Enthalpies -924.326996 Eh
Sum of electronic and thermal Free Energies -924.404385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1133 0.7786 1.9400 2.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9075 -120.4293 -128.5925 13.2342 2.0725 5.4083

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