GENERAL INFO

Title: 000140602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72578
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: -467.646664865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3015 0.0245 -2.7510 2.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5913 -69.0318 -75.8688 -0.0127 0.6812 0.0644

JOB |

Energies

Energy Value Units
SCF Done: -467.646670549 Eh
Zero-point correction 0.277895 Eh
Thermal correction to Energy 0.292651 Eh
Thermal correction to Enthalpy 0.293595 Eh
Thermal correction to Gibbs Free Energy 0.235132 Eh
Sum of electronic and zero-point Energies -467.368775 Eh
Sum of electronic and thermal Energies -467.354019 Eh
Sum of electronic and thermal Enthalpies -467.353075 Eh
Sum of electronic and thermal Free Energies -467.411538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3256 0.0235 -2.7483 2.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5551 -69.0312 -75.9972 -0.0245 0.7068 0.0420

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