GENERAL INFO

Title: 000097948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -625.835539789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6806 -1.3124 0.0936 2.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0630 -97.6579 -96.6889 2.8866 -2.1739 3.3632

JOB |

Energies

Energy Value Units
SCF Done: -625.835520574 Eh
Zero-point correction 0.412403 Eh
Thermal correction to Energy 0.432902 Eh
Thermal correction to Enthalpy 0.433847 Eh
Thermal correction to Gibbs Free Energy 0.360633 Eh
Sum of electronic and zero-point Energies -625.423117 Eh
Sum of electronic and thermal Energies -625.402618 Eh
Sum of electronic and thermal Enthalpies -625.401674 Eh
Sum of electronic and thermal Free Energies -625.474887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6596 -1.3385 -0.0978 2.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9898 -97.6312 -96.7526 -3.0221 -2.0728 -3.3908

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