GENERAL INFO

Title: 000034770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26925
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: -542.780487306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5006 0.2025 0.7211 1.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4177 -81.1513 -74.3654 -2.0373 2.4498 -0.5770

JOB |

Energies

Energy Value Units
SCF Done: -542.780511111 Eh
Zero-point correction 0.283935 Eh
Thermal correction to Energy 0.298553 Eh
Thermal correction to Enthalpy 0.299497 Eh
Thermal correction to Gibbs Free Energy 0.241233 Eh
Sum of electronic and zero-point Energies -542.496576 Eh
Sum of electronic and thermal Energies -542.481959 Eh
Sum of electronic and thermal Enthalpies -542.481014 Eh
Sum of electronic and thermal Free Energies -542.539278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4837 0.3355 0.7066 1.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8239 -80.7404 -74.3652 -2.9861 2.5379 -0.6063

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