GENERAL INFO

Title: 000133257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68467
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: -1037.97512418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0236 -2.3124 1.7753 3.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4570 -145.4335 -136.7062 -3.8183 6.5287 -2.6567

JOB |

Energies

Energy Value Units
SCF Done: -1037.97510885 Eh
Zero-point correction 0.389339 Eh
Thermal correction to Energy 0.411720 Eh
Thermal correction to Enthalpy 0.412664 Eh
Thermal correction to Gibbs Free Energy 0.337800 Eh
Sum of electronic and zero-point Energies -1037.585770 Eh
Sum of electronic and thermal Energies -1037.563389 Eh
Sum of electronic and thermal Enthalpies -1037.562445 Eh
Sum of electronic and thermal Free Energies -1037.637308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0373 2.3567 1.6998 3.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2664 -145.1866 -136.8740 -3.7799 -6.3525 2.8823

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