GENERAL INFO

Title: 000089263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58199
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: -847.733549572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7796 1.0665 1.6314 2.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1908 -96.9563 -110.1903 -1.7102 -6.0028 -4.6291

JOB |

Energies

Energy Value Units
SCF Done: -847.733562376 Eh
Zero-point correction 0.357845 Eh
Thermal correction to Energy 0.378827 Eh
Thermal correction to Enthalpy 0.379771 Eh
Thermal correction to Gibbs Free Energy 0.307626 Eh
Sum of electronic and zero-point Energies -847.375717 Eh
Sum of electronic and thermal Energies -847.354735 Eh
Sum of electronic and thermal Enthalpies -847.353791 Eh
Sum of electronic and thermal Free Energies -847.425936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8037 -0.9765 -1.6752 2.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9783 -96.4291 -110.8136 1.3501 6.4547 -3.8396

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