GENERAL INFO

Title: 000114530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90107
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: -467.637278389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5282 1.0994 0.2540 1.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8923 -70.9261 -70.2615 2.5580 -0.5199 -1.4952

JOB |

Energies

Energy Value Units
SCF Done: -467.637244637 Eh
Zero-point correction 0.281198 Eh
Thermal correction to Energy 0.293966 Eh
Thermal correction to Enthalpy 0.294911 Eh
Thermal correction to Gibbs Free Energy 0.242235 Eh
Sum of electronic and zero-point Energies -467.356047 Eh
Sum of electronic and thermal Energies -467.343278 Eh
Sum of electronic and thermal Enthalpies -467.342334 Eh
Sum of electronic and thermal Free Energies -467.395009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5614 -1.0673 0.1765 1.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9931 -70.9265 -70.1387 2.5872 0.5294 1.4846

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