GENERAL INFO

Title: 000094060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62026
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: -466.398926232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0970 0.2465 0.4520 2.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9109 -68.4027 -66.3156 4.3464 -0.3117 0.8653

JOB |

Energies

Energy Value Units
SCF Done: -466.398926980 Eh
Zero-point correction 0.253842 Eh
Thermal correction to Energy 0.268369 Eh
Thermal correction to Enthalpy 0.269314 Eh
Thermal correction to Gibbs Free Energy 0.211463 Eh
Sum of electronic and zero-point Energies -466.145085 Eh
Sum of electronic and thermal Energies -466.130558 Eh
Sum of electronic and thermal Enthalpies -466.129613 Eh
Sum of electronic and thermal Free Energies -466.187464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1247 -0.0149 -0.3830 2.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9168 -69.3855 -66.2156 -5.0992 -0.6265 0.3898

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