GENERAL INFO

Title: 000140086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73974
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: -699.815130742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8443 -1.5392 -0.0145 1.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5729 -107.6837 -99.4142 3.6728 0.0678 -0.0576

JOB |

Energies

Energy Value Units
SCF Done: -699.815130813 Eh
Zero-point correction 0.393042 Eh
Thermal correction to Energy 0.414400 Eh
Thermal correction to Enthalpy 0.415344 Eh
Thermal correction to Gibbs Free Energy 0.340791 Eh
Sum of electronic and zero-point Energies -699.422088 Eh
Sum of electronic and thermal Energies -699.400731 Eh
Sum of electronic and thermal Enthalpies -699.399787 Eh
Sum of electronic and thermal Free Energies -699.474340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8301 1.5471 0.0078 1.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5518 -107.5194 -99.4140 -3.9497 -0.0414 -0.0359

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