GENERAL INFO

Title: 000036668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1
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: -467.605095954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4366 -0.9578 -0.7617 1.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7730 -66.3009 -69.0014 0.2024 -0.7381 0.5847

JOB |

Energies

Energy Value Units
SCF Done: -467.605085395 Eh
Zero-point correction 0.277413 Eh
Thermal correction to Energy 0.292305 Eh
Thermal correction to Enthalpy 0.293249 Eh
Thermal correction to Gibbs Free Energy 0.233282 Eh
Sum of electronic and zero-point Energies -467.327673 Eh
Sum of electronic and thermal Energies -467.312781 Eh
Sum of electronic and thermal Enthalpies -467.311836 Eh
Sum of electronic and thermal Free Energies -467.371803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4454 -0.9376 0.7817 1.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8490 -66.3047 -68.9925 -0.1715 -0.8081 -0.6515

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