GENERAL INFO

Title: 000113563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.796582385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8467 0.9029 1.2586 1.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9683 -74.4040 -78.1667 1.8273 5.0238 -4.1619

JOB |

Energies

Energy Value Units
SCF Done: -542.796578695 Eh
Zero-point correction 0.281836 Eh
Thermal correction to Energy 0.296733 Eh
Thermal correction to Enthalpy 0.297678 Eh
Thermal correction to Gibbs Free Energy 0.242553 Eh
Sum of electronic and zero-point Energies -542.514743 Eh
Sum of electronic and thermal Energies -542.499845 Eh
Sum of electronic and thermal Enthalpies -542.498901 Eh
Sum of electronic and thermal Free Energies -542.554025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8566 0.8943 -1.2583 1.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0979 -74.3823 -78.1494 -1.8767 5.0596 4.1585

Report data Creative Commons License
This HTML file Creative Commons License