GENERAL INFO

Title: 000235945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O
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: -624.635886469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2930 -1.3744 -0.5512 1.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5044 -97.8981 -96.1238 -5.3003 1.1396 -1.0770

JOB |

Energies

Energy Value Units
SCF Done: -624.635853624 Eh
Zero-point correction 0.391438 Eh
Thermal correction to Energy 0.409938 Eh
Thermal correction to Enthalpy 0.410883 Eh
Thermal correction to Gibbs Free Energy 0.345768 Eh
Sum of electronic and zero-point Energies -624.244415 Eh
Sum of electronic and thermal Energies -624.225915 Eh
Sum of electronic and thermal Enthalpies -624.224971 Eh
Sum of electronic and thermal Free Energies -624.290086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2638 -1.4712 -0.3230 1.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9036 -97.9359 -95.7775 -5.2246 1.9927 -0.8816

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