GENERAL INFO

Title: 000107492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.412554585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7413 -1.5296 0.7831 1.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3209 -72.4289 -68.2357 -2.4629 0.4558 1.3593

JOB |

Energies

Energy Value Units
SCF Done: -466.412578679 Eh
Zero-point correction 0.257856 Eh
Thermal correction to Energy 0.270104 Eh
Thermal correction to Enthalpy 0.271048 Eh
Thermal correction to Gibbs Free Energy 0.221113 Eh
Sum of electronic and zero-point Energies -466.154723 Eh
Sum of electronic and thermal Energies -466.142475 Eh
Sum of electronic and thermal Enthalpies -466.141531 Eh
Sum of electronic and thermal Free Energies -466.191466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7242 -1.5629 0.7323 1.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3987 -72.5806 -68.1775 -2.4787 0.3658 1.2396

Report data Creative Commons License
This HTML file Creative Commons License