GENERAL INFO

Title: 000135105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70146
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: -1037.94062180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4724 -4.3894 0.4448 5.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1539 -122.5850 -136.3241 -15.7289 0.6909 1.7290

JOB |

Energies

Energy Value Units
SCF Done: -1037.94060587 Eh
Zero-point correction 0.383564 Eh
Thermal correction to Energy 0.409175 Eh
Thermal correction to Enthalpy 0.410120 Eh
Thermal correction to Gibbs Free Energy 0.325076 Eh
Sum of electronic and zero-point Energies -1037.557042 Eh
Sum of electronic and thermal Energies -1037.531430 Eh
Sum of electronic and thermal Enthalpies -1037.530486 Eh
Sum of electronic and thermal Free Energies -1037.615530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9076 2.6617 0.5911 5.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7448 -113.2285 -136.4190 -6.3715 -1.6240 -1.5615

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