GENERAL INFO

Title: 000089429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58080
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: -625.839888659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5941 1.1396 -0.0496 1.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4966 -102.1685 -98.1044 0.1495 1.1648 -0.1361

JOB |

Energies

Energy Value Units
SCF Done: -625.839884405 Eh
Zero-point correction 0.412779 Eh
Thermal correction to Energy 0.433441 Eh
Thermal correction to Enthalpy 0.434385 Eh
Thermal correction to Gibbs Free Energy 0.360212 Eh
Sum of electronic and zero-point Energies -625.427106 Eh
Sum of electronic and thermal Energies -625.406443 Eh
Sum of electronic and thermal Enthalpies -625.405499 Eh
Sum of electronic and thermal Free Energies -625.479673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6199 1.1034 0.0295 1.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4116 -102.2475 -98.1141 0.2234 1.1477 0.2416

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