GENERAL INFO

Title: 000140085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73975
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: -774.884341606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4958 -2.3332 1.3320 2.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4352 -111.5630 -106.5783 -7.8078 9.5071 -0.3978

JOB |

Energies

Energy Value Units
SCF Done: -774.884308192 Eh
Zero-point correction 0.394961 Eh
Thermal correction to Energy 0.416966 Eh
Thermal correction to Enthalpy 0.417910 Eh
Thermal correction to Gibbs Free Energy 0.341224 Eh
Sum of electronic and zero-point Energies -774.489347 Eh
Sum of electronic and thermal Energies -774.467342 Eh
Sum of electronic and thermal Enthalpies -774.466398 Eh
Sum of electronic and thermal Free Energies -774.543084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5211 2.2368 1.4799 2.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8547 -106.5680 -111.2361 12.1619 2.6066 -2.0340

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