GENERAL INFO

Title: 000129009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1037.96653907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7376 2.8447 0.6133 4.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6873 -143.5518 -133.0153 19.2976 -9.8613 -6.4930

JOB |

Energies

Energy Value Units
SCF Done: -1037.96649338 Eh
Zero-point correction 0.390601 Eh
Thermal correction to Energy 0.411993 Eh
Thermal correction to Enthalpy 0.412937 Eh
Thermal correction to Gibbs Free Energy 0.342050 Eh
Sum of electronic and zero-point Energies -1037.575892 Eh
Sum of electronic and thermal Energies -1037.554501 Eh
Sum of electronic and thermal Enthalpies -1037.553556 Eh
Sum of electronic and thermal Free Energies -1037.624443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7033 -2.8402 -0.8063 4.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7163 -143.2525 -133.8076 -20.5968 8.5654 -7.0334

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