GENERAL INFO

Title: 000229797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O2
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: -775.933875698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1309 -0.5949 1.4670 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5795 -111.6518 -114.8174 -1.9607 6.3640 3.0247

JOB |

Energies

Energy Value Units
SCF Done: -775.933751130 Eh
Zero-point correction 0.411468 Eh
Thermal correction to Energy 0.430866 Eh
Thermal correction to Enthalpy 0.431810 Eh
Thermal correction to Gibbs Free Energy 0.361330 Eh
Sum of electronic and zero-point Energies -775.522283 Eh
Sum of electronic and thermal Energies -775.502885 Eh
Sum of electronic and thermal Enthalpies -775.501941 Eh
Sum of electronic and thermal Free Energies -775.572421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1026 0.9104 -1.3192 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3017 -112.9990 -113.8267 3.2030 -5.7232 3.4536

Report data Creative Commons License
This HTML file Creative Commons License