GENERAL INFO

Title: 000112204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.602193419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5189 -2.8073 -0.4394 2.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2883 -79.0653 -76.0242 3.2853 -0.4296 -3.7794

JOB |

Energies

Energy Value Units
SCF Done: -541.602113837 Eh
Zero-point correction 0.262504 Eh
Thermal correction to Energy 0.275566 Eh
Thermal correction to Enthalpy 0.276510 Eh
Thermal correction to Gibbs Free Energy 0.224647 Eh
Sum of electronic and zero-point Energies -541.339610 Eh
Sum of electronic and thermal Energies -541.326548 Eh
Sum of electronic and thermal Enthalpies -541.325604 Eh
Sum of electronic and thermal Free Energies -541.377467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4880 -2.8325 0.2879 2.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1912 -79.8050 -75.6493 -3.1887 -0.5504 3.5143

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