GENERAL INFO

Title: 000161949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 O 1
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: -624.622579169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2214 1.4645 0.2148 1.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5919 -96.6017 -95.9460 -5.0603 0.4822 -0.8654

JOB |

Energies

Energy Value Units
SCF Done: -624.622638614 Eh
Zero-point correction 0.394765 Eh
Thermal correction to Energy 0.411957 Eh
Thermal correction to Enthalpy 0.412902 Eh
Thermal correction to Gibbs Free Energy 0.351605 Eh
Sum of electronic and zero-point Energies -624.227874 Eh
Sum of electronic and thermal Energies -624.210681 Eh
Sum of electronic and thermal Enthalpies -624.209737 Eh
Sum of electronic and thermal Free Energies -624.271033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2212 -1.4711 0.1609 1.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5726 -96.7428 -95.8915 -5.0223 -0.6651 0.8340

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