GENERAL INFO

Title: 000073854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -847.538932566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2066 -0.2218 -0.2121 0.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5894 -102.6831 -104.9768 2.2212 -0.8147 2.1281

JOB |

Energies

Energy Value Units
SCF Done: -847.538911836 Eh
Zero-point correction 0.353240 Eh
Thermal correction to Energy 0.376350 Eh
Thermal correction to Enthalpy 0.377294 Eh
Thermal correction to Gibbs Free Energy 0.296366 Eh
Sum of electronic and zero-point Energies -847.185672 Eh
Sum of electronic and thermal Energies -847.162562 Eh
Sum of electronic and thermal Enthalpies -847.161618 Eh
Sum of electronic and thermal Free Energies -847.242546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1962 -0.2336 -0.2094 0.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7669 -102.4457 -105.0505 2.1851 -0.9255 2.0575

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