GENERAL INFO

Title: 000151921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99115
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: -999.912316962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1165 -0.7291 1.3203 1.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9876 -140.5280 -128.2061 6.9814 -8.6358 -1.2285

JOB |

Energies

Energy Value Units
SCF Done: -999.912312318 Eh
Zero-point correction 0.386845 Eh
Thermal correction to Energy 0.407257 Eh
Thermal correction to Enthalpy 0.408201 Eh
Thermal correction to Gibbs Free Energy 0.339522 Eh
Sum of electronic and zero-point Energies -999.525467 Eh
Sum of electronic and thermal Energies -999.505055 Eh
Sum of electronic and thermal Enthalpies -999.504111 Eh
Sum of electronic and thermal Free Energies -999.572790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1165 -0.7441 1.3119 1.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9795 -140.5851 -128.2412 6.9655 -8.3469 -1.3423

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