GENERAL INFO

Title: 000016064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -774.954327926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2685 -2.4161 -1.2445 2.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4039 -111.1531 -106.6653 -12.5739 -7.9088 -2.2042

JOB |

Energies

Energy Value Units
SCF Done: -774.954245871 Eh
Zero-point correction 0.399497 Eh
Thermal correction to Energy 0.420167 Eh
Thermal correction to Enthalpy 0.421111 Eh
Thermal correction to Gibbs Free Energy 0.346652 Eh
Sum of electronic and zero-point Energies -774.554749 Eh
Sum of electronic and thermal Energies -774.534079 Eh
Sum of electronic and thermal Enthalpies -774.533135 Eh
Sum of electronic and thermal Free Energies -774.607594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2478 2.5228 1.0165 2.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5660 -111.2569 -106.4810 13.4820 6.7691 -1.8738

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