GENERAL INFO

Title: 000137141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71229
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: -466.463191914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.2383 -0.9435 1.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7444 -65.6292 -69.8166 0.0002 -0.0003 -2.2812

JOB |

Energies

Energy Value Units
SCF Done: -466.463184363 Eh
Zero-point correction 0.261783 Eh
Thermal correction to Energy 0.272225 Eh
Thermal correction to Enthalpy 0.273170 Eh
Thermal correction to Gibbs Free Energy 0.227189 Eh
Sum of electronic and zero-point Energies -466.201402 Eh
Sum of electronic and thermal Energies -466.190959 Eh
Sum of electronic and thermal Enthalpies -466.190015 Eh
Sum of electronic and thermal Free Energies -466.235995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.2326 -0.9509 1.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7444 -65.6220 -69.8245 0.0003 -0.0003 -2.2511

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