GENERAL INFO

Title: 000185666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -775.892350731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2365 -1.1274 -0.7952 3.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7559 -114.9304 -113.4370 3.8364 9.4075 -2.2644

JOB |

Energies

Energy Value Units
SCF Done: -775.892403487 Eh
Zero-point correction 0.404536 Eh
Thermal correction to Energy 0.427278 Eh
Thermal correction to Enthalpy 0.428222 Eh
Thermal correction to Gibbs Free Energy 0.347752 Eh
Sum of electronic and zero-point Energies -775.487867 Eh
Sum of electronic and thermal Energies -775.465126 Eh
Sum of electronic and thermal Enthalpies -775.464182 Eh
Sum of electronic and thermal Free Energies -775.544652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2346 0.9664 -0.9903 3.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3538 -114.0929 -114.3866 2.2978 -10.4103 2.3585

Report data Creative Commons License
This HTML file Creative Commons License