GENERAL INFO

Title: 000229117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
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: -699.778813346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6171 1.3096 -1.1479 2.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4548 -100.6212 -104.1350 -5.7628 9.0009 0.4242

JOB |

Energies

Energy Value Units
SCF Done: -699.778861237 Eh
Zero-point correction 0.397568 Eh
Thermal correction to Energy 0.416959 Eh
Thermal correction to Enthalpy 0.417903 Eh
Thermal correction to Gibbs Free Energy 0.347275 Eh
Sum of electronic and zero-point Energies -699.381294 Eh
Sum of electronic and thermal Energies -699.361903 Eh
Sum of electronic and thermal Enthalpies -699.360958 Eh
Sum of electronic and thermal Free Energies -699.431586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6257 1.0224 1.3995 2.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2012 -103.7655 -101.0177 -8.6720 -6.5352 -0.8540

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