GENERAL INFO

Title: 000007784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -848.912636497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0783 -0.1285 -0.0196 2.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8897 -118.7968 -119.4874 -0.5969 0.5379 13.7768

JOB |

Energies

Energy Value Units
SCF Done: -848.912596878 Eh
Zero-point correction 0.380849 Eh
Thermal correction to Energy 0.403497 Eh
Thermal correction to Enthalpy 0.404441 Eh
Thermal correction to Gibbs Free Energy 0.324447 Eh
Sum of electronic and zero-point Energies -848.531748 Eh
Sum of electronic and thermal Energies -848.509100 Eh
Sum of electronic and thermal Enthalpies -848.508156 Eh
Sum of electronic and thermal Free Energies -848.588150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0820 0.0420 -0.0136 2.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3690 -118.8007 -119.4522 0.9650 -0.5389 13.7785

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