GENERAL INFO

Title: 000265233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H36O4
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: -1045.17789547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4566 1.6531 2.1549 2.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0125 -138.6053 -144.6537 -9.7906 -2.3175 -7.4189

JOB |

Energies

Energy Value Units
SCF Done: -1045.17791406 Eh
Zero-point correction 0.515817 Eh
Thermal correction to Energy 0.545082 Eh
Thermal correction to Enthalpy 0.546026 Eh
Thermal correction to Gibbs Free Energy 0.455048 Eh
Sum of electronic and zero-point Energies -1044.662097 Eh
Sum of electronic and thermal Energies -1044.632832 Eh
Sum of electronic and thermal Enthalpies -1044.631888 Eh
Sum of electronic and thermal Free Energies -1044.722866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2728 -1.2719 -2.4278 2.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4175 -130.5814 -148.0372 7.9272 5.3167 -4.6651

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