GENERAL INFO

Title: 000087652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -777.085444463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3258 -1.6645 0.0265 2.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5066 -121.2873 -110.2775 3.2188 1.3681 -2.2248

JOB |

Energies

Energy Value Units
SCF Done: -777.085285855 Eh
Zero-point correction 0.426027 Eh
Thermal correction to Energy 0.448297 Eh
Thermal correction to Enthalpy 0.449241 Eh
Thermal correction to Gibbs Free Energy 0.368802 Eh
Sum of electronic and zero-point Energies -776.659259 Eh
Sum of electronic and thermal Energies -776.636989 Eh
Sum of electronic and thermal Enthalpies -776.636045 Eh
Sum of electronic and thermal Free Energies -776.716484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3275 -1.6467 -0.2350 2.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7759 -121.6778 -109.8959 -3.1991 1.0021 0.7031

Report data Creative Commons License
This HTML file Creative Commons License