GENERAL INFO

Title: 000159007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 3
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: -772.542956094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3688 -1.5016 0.1382 2.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3614 -103.2036 -107.2399 18.4493 -8.9972 6.1598

JOB |

Energies

Energy Value Units
SCF Done: -772.543032169 Eh
Zero-point correction 0.353786 Eh
Thermal correction to Energy 0.374196 Eh
Thermal correction to Enthalpy 0.375140 Eh
Thermal correction to Gibbs Free Energy 0.305243 Eh
Sum of electronic and zero-point Energies -772.189246 Eh
Sum of electronic and thermal Energies -772.168837 Eh
Sum of electronic and thermal Enthalpies -772.167892 Eh
Sum of electronic and thermal Free Energies -772.237789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2742 1.5781 0.1833 2.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2189 -105.2597 -107.6365 18.9644 9.1415 -6.6885

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