GENERAL INFO

Title: 000061004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45180
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: -467.604625299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3504 -0.3878 1.4446 2.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2093 -71.7112 -69.5680 0.5196 -3.8851 -1.6797

JOB |

Energies

Energy Value Units
SCF Done: -467.604631251 Eh
Zero-point correction 0.277762 Eh
Thermal correction to Energy 0.292481 Eh
Thermal correction to Enthalpy 0.293425 Eh
Thermal correction to Gibbs Free Energy 0.234778 Eh
Sum of electronic and zero-point Energies -467.326869 Eh
Sum of electronic and thermal Energies -467.312151 Eh
Sum of electronic and thermal Enthalpies -467.311206 Eh
Sum of electronic and thermal Free Energies -467.369853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3507 -0.4803 1.4161 2.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4735 -71.4888 -69.8433 0.8189 -4.0039 -1.7910

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