GENERAL INFO

Title: 000249800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O4
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: -961.881681980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4637 -0.0263 -0.0470 0.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5687 -126.6942 -131.2231 -6.1932 -4.4429 -9.3274

JOB |

Energies

Energy Value Units
SCF Done: -961.881633138 Eh
Zero-point correction 0.375968 Eh
Thermal correction to Energy 0.399213 Eh
Thermal correction to Enthalpy 0.400157 Eh
Thermal correction to Gibbs Free Energy 0.319944 Eh
Sum of electronic and zero-point Energies -961.505665 Eh
Sum of electronic and thermal Energies -961.482420 Eh
Sum of electronic and thermal Enthalpies -961.481476 Eh
Sum of electronic and thermal Free Energies -961.561689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4625 0.0163 0.0607 0.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6430 -128.3523 -129.6303 6.1592 4.5554 -9.4552

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