GENERAL INFO

Title: 000122485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91914
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: -466.432803739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2705 -0.0775 0.7115 2.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5018 -68.6779 -69.0442 1.4118 -4.3788 0.9139

JOB |

Energies

Energy Value Units
SCF Done: -466.432811047 Eh
Zero-point correction 0.256967 Eh
Thermal correction to Energy 0.269540 Eh
Thermal correction to Enthalpy 0.270484 Eh
Thermal correction to Gibbs Free Energy 0.219163 Eh
Sum of electronic and zero-point Energies -466.175844 Eh
Sum of electronic and thermal Energies -466.163271 Eh
Sum of electronic and thermal Enthalpies -466.162327 Eh
Sum of electronic and thermal Free Energies -466.213648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2756 0.0711 -0.6957 2.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6798 -68.6770 -68.9573 -1.3490 4.3281 0.8540

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