GENERAL INFO

Title: 000092646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.425378300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1975 3.0079 1.3754 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3034 -71.3240 -68.6641 11.8348 6.5014 0.1727

JOB |

Energies

Energy Value Units
SCF Done: -466.425332686 Eh
Zero-point correction 0.254585 Eh
Thermal correction to Energy 0.268902 Eh
Thermal correction to Enthalpy 0.269846 Eh
Thermal correction to Gibbs Free Energy 0.211419 Eh
Sum of electronic and zero-point Energies -466.170747 Eh
Sum of electronic and thermal Energies -466.156431 Eh
Sum of electronic and thermal Enthalpies -466.155486 Eh
Sum of electronic and thermal Free Energies -466.213914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1723 3.2681 0.6882 5.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0716 -71.6863 -68.5488 13.5593 3.4926 1.0590

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