GENERAL INFO

Title: 000104487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -779.471427626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5115 -0.5583 2.2412 2.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3148 -111.9454 -116.2180 -1.5244 11.6132 -1.6026

JOB |

Energies

Energy Value Units
SCF Done: -779.471360220 Eh
Zero-point correction 0.471417 Eh
Thermal correction to Energy 0.496460 Eh
Thermal correction to Enthalpy 0.497405 Eh
Thermal correction to Gibbs Free Energy 0.410355 Eh
Sum of electronic and zero-point Energies -778.999943 Eh
Sum of electronic and thermal Energies -778.974900 Eh
Sum of electronic and thermal Enthalpies -778.973956 Eh
Sum of electronic and thermal Free Energies -779.061006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5155 -0.7260 2.1919 2.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2508 -111.7373 -116.5201 -2.4088 11.5009 -1.2436

Report data Creative Commons License
This HTML file Creative Commons License