GENERAL INFO

Title: 000189660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O4
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: -1037.95018974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0808 1.2580 -2.3375 4.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4116 -146.4907 -138.2003 -5.9603 -11.7230 -5.5652

JOB |

Energies

Energy Value Units
SCF Done: -1037.95012840 Eh
Zero-point correction 0.388438 Eh
Thermal correction to Energy 0.411589 Eh
Thermal correction to Enthalpy 0.412533 Eh
Thermal correction to Gibbs Free Energy 0.336614 Eh
Sum of electronic and zero-point Energies -1037.561691 Eh
Sum of electronic and thermal Energies -1037.538540 Eh
Sum of electronic and thermal Enthalpies -1037.537595 Eh
Sum of electronic and thermal Free Energies -1037.613514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1242 -1.2781 2.2479 4.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5896 -146.2106 -139.1638 3.7878 11.6647 -6.4292

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