GENERAL INFO

Title: 000079052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -704.342458805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8285 -0.2786 0.8837 2.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1995 -109.4109 -109.1379 1.7498 -6.3369 -3.1973

JOB |

Energies

Energy Value Units
SCF Done: -704.342450215 Eh
Zero-point correction 0.468172 Eh
Thermal correction to Energy 0.491866 Eh
Thermal correction to Enthalpy 0.492810 Eh
Thermal correction to Gibbs Free Energy 0.410353 Eh
Sum of electronic and zero-point Energies -703.874279 Eh
Sum of electronic and thermal Energies -703.850584 Eh
Sum of electronic and thermal Enthalpies -703.849640 Eh
Sum of electronic and thermal Free Energies -703.932097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8277 -0.2922 -0.8809 2.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1977 -109.2964 -109.2651 -1.8296 -6.3444 3.2064

Report data Creative Commons License
This HTML file Creative Commons License