GENERAL INFO

Title: 000130161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66785
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: -700.977018365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4824 0.1652 -1.9733 2.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9956 -103.2308 -101.9205 0.0407 -0.5487 3.4056

JOB |

Energies

Energy Value Units
SCF Done: -700.977088877 Eh
Zero-point correction 0.414339 Eh
Thermal correction to Energy 0.435756 Eh
Thermal correction to Enthalpy 0.436700 Eh
Thermal correction to Gibbs Free Energy 0.362715 Eh
Sum of electronic and zero-point Energies -700.562750 Eh
Sum of electronic and thermal Energies -700.541333 Eh
Sum of electronic and thermal Enthalpies -700.540389 Eh
Sum of electronic and thermal Free Energies -700.614374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4863 0.4259 -1.9304 2.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0835 -103.3442 -101.7360 -0.4794 -0.1511 3.4102

Report data Creative Commons License
This HTML file Creative Commons License