GENERAL INFO

Title: 000154268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -774.688318592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8232 -2.8794 -0.2388 3.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0403 -101.5186 -111.9835 -11.0410 1.1509 1.2472

JOB |

Energies

Energy Value Units
SCF Done: -774.688345283 Eh
Zero-point correction 0.382682 Eh
Thermal correction to Energy 0.403571 Eh
Thermal correction to Enthalpy 0.404516 Eh
Thermal correction to Gibbs Free Energy 0.334139 Eh
Sum of electronic and zero-point Energies -774.305664 Eh
Sum of electronic and thermal Energies -774.284774 Eh
Sum of electronic and thermal Enthalpies -774.283830 Eh
Sum of electronic and thermal Free Energies -774.354207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8219 -2.8857 0.1514 3.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0563 -101.2074 -111.9828 10.8737 1.5376 -0.8152

Report data Creative Commons License
This HTML file Creative Commons License