GENERAL INFO

Title: 000092615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -699.562080503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8710 4.2501 0.4042 4.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4747 -115.1487 -104.5746 -10.5465 -0.0085 -2.3204

JOB |

Energies

Energy Value Units
SCF Done: -699.562077912 Eh
Zero-point correction 0.384454 Eh
Thermal correction to Energy 0.402058 Eh
Thermal correction to Enthalpy 0.403003 Eh
Thermal correction to Gibbs Free Energy 0.339235 Eh
Sum of electronic and zero-point Energies -699.177624 Eh
Sum of electronic and thermal Energies -699.160019 Eh
Sum of electronic and thermal Enthalpies -699.159075 Eh
Sum of electronic and thermal Free Energies -699.222843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8221 -4.2635 0.3640 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3372 -115.6080 -104.5325 -10.6975 -0.0915 2.2216

Report data Creative Commons License
This HTML file Creative Commons License