GENERAL INFO

Title: 000138505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72058
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: -467.651746895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2456 -1.2228 1.0500 1.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6879 -68.1524 -71.6735 -0.1825 -0.9055 2.9600

JOB |

Energies

Energy Value Units
SCF Done: -467.651755549 Eh
Zero-point correction 0.281759 Eh
Thermal correction to Energy 0.294388 Eh
Thermal correction to Enthalpy 0.295332 Eh
Thermal correction to Gibbs Free Energy 0.243455 Eh
Sum of electronic and zero-point Energies -467.369997 Eh
Sum of electronic and thermal Energies -467.357367 Eh
Sum of electronic and thermal Enthalpies -467.356423 Eh
Sum of electronic and thermal Free Energies -467.408301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2511 -1.2712 -0.9892 1.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7159 -68.4170 -71.3596 0.0798 -0.9694 -3.0917

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