GENERAL INFO

Title: 000034727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27944
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: -542.783708623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2811 -0.9863 1.0793 2.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3362 -75.2263 -75.6990 2.5161 -1.6277 -3.5736

JOB |

Energies

Energy Value Units
SCF Done: -542.783722396 Eh
Zero-point correction 0.283040 Eh
Thermal correction to Energy 0.297853 Eh
Thermal correction to Enthalpy 0.298797 Eh
Thermal correction to Gibbs Free Energy 0.240627 Eh
Sum of electronic and zero-point Energies -542.500682 Eh
Sum of electronic and thermal Energies -542.485870 Eh
Sum of electronic and thermal Enthalpies -542.484926 Eh
Sum of electronic and thermal Free Energies -542.543095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2898 0.9920 1.0553 2.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2385 -75.3311 -75.5878 2.7555 1.4433 3.5442

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