GENERAL INFO

Title: 000095539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60873
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: -542.805027909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9334 -0.5723 1.5518 1.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9240 -75.0016 -80.4902 0.0257 4.1297 2.9815

JOB |

Energies

Energy Value Units
SCF Done: -542.805027807 Eh
Zero-point correction 0.282790 Eh
Thermal correction to Energy 0.298610 Eh
Thermal correction to Enthalpy 0.299554 Eh
Thermal correction to Gibbs Free Energy 0.237495 Eh
Sum of electronic and zero-point Energies -542.522238 Eh
Sum of electronic and thermal Energies -542.506418 Eh
Sum of electronic and thermal Enthalpies -542.505473 Eh
Sum of electronic and thermal Free Energies -542.567533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9267 0.5376 -1.5682 1.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9759 -74.8729 -80.7099 -0.1701 -4.1471 2.9333

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