GENERAL INFO

Title: 000088288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 1
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: -700.740365056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2872 -1.2906 0.5133 1.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8119 -110.3810 -104.4847 1.7476 -2.6217 1.0585

JOB |

Energies

Energy Value Units
SCF Done: -700.740421543 Eh
Zero-point correction 0.406415 Eh
Thermal correction to Energy 0.423786 Eh
Thermal correction to Enthalpy 0.424731 Eh
Thermal correction to Gibbs Free Energy 0.364561 Eh
Sum of electronic and zero-point Energies -700.334007 Eh
Sum of electronic and thermal Energies -700.316635 Eh
Sum of electronic and thermal Enthalpies -700.315691 Eh
Sum of electronic and thermal Free Energies -700.375861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2955 1.2539 0.5935 1.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7767 -110.2607 -104.7044 1.4994 2.7042 -1.4737

Report data Creative Commons License
This HTML file Creative Commons License