GENERAL INFO

Title: 000068932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -773.741816601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0512 -0.9925 2.8478 3.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3325 -103.2144 -108.7358 -6.6723 10.7292 0.5342

JOB |

Energies

Energy Value Units
SCF Done: -773.741886611 Eh
Zero-point correction 0.377163 Eh
Thermal correction to Energy 0.397614 Eh
Thermal correction to Enthalpy 0.398558 Eh
Thermal correction to Gibbs Free Energy 0.324976 Eh
Sum of electronic and zero-point Energies -773.364724 Eh
Sum of electronic and thermal Energies -773.344273 Eh
Sum of electronic and thermal Enthalpies -773.343329 Eh
Sum of electronic and thermal Free Energies -773.416910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8677 1.2420 -2.8110 3.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2970 -105.1815 -108.8825 5.4602 -10.3159 2.2839

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