GENERAL INFO

Title: 000179542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -888.166198778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9119 0.3000 -1.5543 1.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2200 -121.1711 -117.1885 -1.1919 3.4743 -4.2884

JOB |

Energies

Energy Value Units
SCF Done: -888.166178184 Eh
Zero-point correction 0.407060 Eh
Thermal correction to Energy 0.430529 Eh
Thermal correction to Enthalpy 0.431473 Eh
Thermal correction to Gibbs Free Energy 0.349098 Eh
Sum of electronic and zero-point Energies -887.759118 Eh
Sum of electronic and thermal Energies -887.735650 Eh
Sum of electronic and thermal Enthalpies -887.734705 Eh
Sum of electronic and thermal Free Energies -887.817080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9123 1.5819 0.0604 1.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8429 -115.4847 -122.7854 4.0437 0.1730 -2.8800

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