GENERAL INFO

Title: 000139997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -506.883166442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6303 -1.1653 -0.9646 1.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5766 -77.5261 -77.4181 -5.1616 -4.0246 -0.3679

JOB |

Energies

Energy Value Units
SCF Done: -506.883169598 Eh
Zero-point correction 0.308663 Eh
Thermal correction to Energy 0.322806 Eh
Thermal correction to Enthalpy 0.323750 Eh
Thermal correction to Gibbs Free Energy 0.268828 Eh
Sum of electronic and zero-point Energies -506.574507 Eh
Sum of electronic and thermal Energies -506.560364 Eh
Sum of electronic and thermal Enthalpies -506.559420 Eh
Sum of electronic and thermal Free Energies -506.614342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6281 -1.1810 0.9466 1.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5663 -77.6967 -77.3690 5.2412 -3.9796 0.4025

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