GENERAL INFO

Title: 000159164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96603
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: -999.921005280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3419 -0.5635 0.1905 3.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0751 -124.3599 -128.2913 -8.0427 -0.0572 6.5667

JOB |

Energies

Energy Value Units
SCF Done: -999.920917231 Eh
Zero-point correction 0.383472 Eh
Thermal correction to Energy 0.405277 Eh
Thermal correction to Enthalpy 0.406222 Eh
Thermal correction to Gibbs Free Energy 0.330186 Eh
Sum of electronic and zero-point Energies -999.537446 Eh
Sum of electronic and thermal Energies -999.515640 Eh
Sum of electronic and thermal Enthalpies -999.514696 Eh
Sum of electronic and thermal Free Energies -999.590731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3159 0.6359 -0.3517 3.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4100 -123.4525 -129.6934 7.7881 -0.3433 6.2267

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