GENERAL INFO

Title: 000256929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O4
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: -923.746286579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6339 3.1114 1.6939 4.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0187 -109.2102 -122.7611 -1.4433 9.7558 -6.2688

JOB |

Energies

Energy Value Units
SCF Done: -923.746254545 Eh
Zero-point correction 0.372757 Eh
Thermal correction to Energy 0.393782 Eh
Thermal correction to Enthalpy 0.394726 Eh
Thermal correction to Gibbs Free Energy 0.323629 Eh
Sum of electronic and zero-point Energies -923.373497 Eh
Sum of electronic and thermal Energies -923.352473 Eh
Sum of electronic and thermal Enthalpies -923.351529 Eh
Sum of electronic and thermal Free Energies -923.422625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6008 -3.3091 1.3329 4.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7980 -110.8669 -121.2540 -0.6769 -9.0671 7.4223

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