GENERAL INFO

Title: 000109996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -661.708635459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3840 -1.6103 0.6492 2.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3569 -92.1250 -97.5006 4.1931 -2.3404 0.4454

JOB |

Energies

Energy Value Units
SCF Done: -661.708643338 Eh
Zero-point correction 0.387137 Eh
Thermal correction to Energy 0.407928 Eh
Thermal correction to Enthalpy 0.408872 Eh
Thermal correction to Gibbs Free Energy 0.335454 Eh
Sum of electronic and zero-point Energies -661.321506 Eh
Sum of electronic and thermal Energies -661.300716 Eh
Sum of electronic and thermal Enthalpies -661.299771 Eh
Sum of electronic and thermal Free Energies -661.373189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3783 1.5818 0.7271 2.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3489 -92.1266 -97.4919 4.0955 2.5927 -0.1714

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