GENERAL INFO

Title: 000220608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H34O4
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: -1043.86881775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3641 0.5020 -0.1471 5.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5685 -152.7060 -139.8348 3.5749 -1.8554 -8.1079

JOB |

Energies

Energy Value Units
SCF Done: -1043.86875253 Eh
Zero-point correction 0.496188 Eh
Thermal correction to Energy 0.524956 Eh
Thermal correction to Enthalpy 0.525900 Eh
Thermal correction to Gibbs Free Energy 0.429707 Eh
Sum of electronic and zero-point Energies -1043.372564 Eh
Sum of electronic and thermal Energies -1043.343796 Eh
Sum of electronic and thermal Enthalpies -1043.342852 Eh
Sum of electronic and thermal Free Energies -1043.439046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2669 -1.1239 0.2143 5.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8343 -151.8490 -139.6650 -3.2303 0.8350 -8.2479

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