GENERAL INFO

Title: 000112066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88216
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: -624.644551889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1353 -1.8484 0.1902 1.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0177 -94.3088 -95.8878 -6.7522 0.3928 3.3674

JOB |

Energies

Energy Value Units
SCF Done: -624.644514608 Eh
Zero-point correction 0.392076 Eh
Thermal correction to Energy 0.410214 Eh
Thermal correction to Enthalpy 0.411158 Eh
Thermal correction to Gibbs Free Energy 0.346814 Eh
Sum of electronic and zero-point Energies -624.252439 Eh
Sum of electronic and thermal Energies -624.234300 Eh
Sum of electronic and thermal Enthalpies -624.233356 Eh
Sum of electronic and thermal Free Energies -624.297701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1724 -1.8325 0.2863 1.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2897 -93.7729 -96.2415 -6.5672 0.8338 3.3121

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