GENERAL INFO

Title: 000088261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -700.967158435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0004 0.0065 0.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2516 -106.0853 -101.9601 -36.2542 0.5779 0.0557

JOB |

Energies

Energy Value Units
SCF Done: -700.967160846 Eh
Zero-point correction 0.417598 Eh
Thermal correction to Energy 0.439540 Eh
Thermal correction to Enthalpy 0.440484 Eh
Thermal correction to Gibbs Free Energy 0.363040 Eh
Sum of electronic and zero-point Energies -700.549563 Eh
Sum of electronic and thermal Energies -700.527621 Eh
Sum of electronic and thermal Enthalpies -700.526676 Eh
Sum of electronic and thermal Free Energies -700.604121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0003 -0.0066 0.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0647 -106.2729 -101.9593 36.2432 0.0671 -0.0025

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