GENERAL INFO

Title: 000076333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -703.129782628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4043 1.1048 -0.6066 1.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0604 -109.3101 -109.2426 -2.7901 1.5921 -0.3920

JOB |

Energies

Energy Value Units
SCF Done: -703.129743101 Eh
Zero-point correction 0.450510 Eh
Thermal correction to Energy 0.469679 Eh
Thermal correction to Enthalpy 0.470623 Eh
Thermal correction to Gibbs Free Energy 0.403988 Eh
Sum of electronic and zero-point Energies -702.679233 Eh
Sum of electronic and thermal Energies -702.660064 Eh
Sum of electronic and thermal Enthalpies -702.659120 Eh
Sum of electronic and thermal Free Energies -702.725755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4184 -1.1351 -0.5378 1.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1124 -109.2752 -109.2269 -2.8659 -1.4049 0.4552

Report data Creative Commons License
This HTML file Creative Commons License