GENERAL INFO

Title: 000021854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1039.20372115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8537 -2.5535 -0.8734 3.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3749 -137.2728 -135.3873 -7.2934 -2.0003 -3.7894

JOB |

Energies

Energy Value Units
SCF Done: -1039.20361865 Eh
Zero-point correction 0.408958 Eh
Thermal correction to Energy 0.431945 Eh
Thermal correction to Enthalpy 0.432889 Eh
Thermal correction to Gibbs Free Energy 0.355215 Eh
Sum of electronic and zero-point Energies -1038.794661 Eh
Sum of electronic and thermal Energies -1038.771673 Eh
Sum of electronic and thermal Enthalpies -1038.770729 Eh
Sum of electronic and thermal Free Energies -1038.848404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8368 2.6898 -0.3950 3.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7122 -138.4352 -134.2743 -7.2749 0.8307 3.0946

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