GENERAL INFO

Title: 000289538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O4
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: -1039.18342402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3793 -0.6291 0.1884 3.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6692 -138.3621 -138.2348 -15.6133 -13.4149 2.6471

JOB |

Energies

Energy Value Units
SCF Done: -1039.18340333 Eh
Zero-point correction 0.415724 Eh
Thermal correction to Energy 0.437063 Eh
Thermal correction to Enthalpy 0.438007 Eh
Thermal correction to Gibbs Free Energy 0.363756 Eh
Sum of electronic and zero-point Energies -1038.767679 Eh
Sum of electronic and thermal Energies -1038.746340 Eh
Sum of electronic and thermal Enthalpies -1038.745396 Eh
Sum of electronic and thermal Free Energies -1038.819647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3779 -0.6517 -0.1235 3.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0191 -138.5895 -138.8439 16.0823 -13.7967 -2.2228

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