GENERAL INFO

Title: 000254296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157495
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: -923.803286975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1610 2.9676 4.2212 5.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4699 -115.7640 -123.9189 -12.8861 -13.7397 4.1102

JOB |

Energies

Energy Value Units
SCF Done: -923.803360163 Eh
Zero-point correction 0.369013 Eh
Thermal correction to Energy 0.391647 Eh
Thermal correction to Enthalpy 0.392591 Eh
Thermal correction to Gibbs Free Energy 0.314280 Eh
Sum of electronic and zero-point Energies -923.434347 Eh
Sum of electronic and thermal Energies -923.411714 Eh
Sum of electronic and thermal Enthalpies -923.410769 Eh
Sum of electronic and thermal Free Energies -923.489080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1226 5.0396 1.1805 5.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4714 -119.6943 -120.4049 19.0298 6.6958 4.5029

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