GENERAL INFO

Title: 000086681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 O 2
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: -699.791625421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0718 -3.4182 0.4558 3.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4023 -112.7120 -101.1856 0.5677 2.6587 0.2848

JOB |

Energies

Energy Value Units
SCF Done: -699.791627934 Eh
Zero-point correction 0.393550 Eh
Thermal correction to Energy 0.414816 Eh
Thermal correction to Enthalpy 0.415760 Eh
Thermal correction to Gibbs Free Energy 0.339917 Eh
Sum of electronic and zero-point Energies -699.398078 Eh
Sum of electronic and thermal Energies -699.376812 Eh
Sum of electronic and thermal Enthalpies -699.375868 Eh
Sum of electronic and thermal Free Energies -699.451711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0718 -3.4215 0.4300 3.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3245 -113.2027 -101.1674 0.4977 2.6949 0.1748

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