GENERAL INFO

Title: 000155655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 3
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: -852.253790237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5152 -0.4621 4.1101 4.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8792 -125.2244 -124.0246 -5.1763 -13.2928 3.1220

JOB |

Energies

Energy Value Units
SCF Done: -852.253764338 Eh
Zero-point correction 0.433815 Eh
Thermal correction to Energy 0.456888 Eh
Thermal correction to Enthalpy 0.457832 Eh
Thermal correction to Gibbs Free Energy 0.378705 Eh
Sum of electronic and zero-point Energies -851.819950 Eh
Sum of electronic and thermal Energies -851.796876 Eh
Sum of electronic and thermal Enthalpies -851.795932 Eh
Sum of electronic and thermal Free Energies -851.875059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5388 -0.3751 -4.1159 4.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2639 -124.9944 -124.0511 5.4675 -13.4673 -3.5638

Report data Creative Commons License
This HTML file Creative Commons License