GENERAL INFO

Title: 000162529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -505.674728338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2233 2.8865 0.1759 2.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5483 -79.1263 -75.9936 -10.2369 -0.6292 -0.2249

JOB |

Energies

Energy Value Units
SCF Done: -505.674739377 Eh
Zero-point correction 0.283092 Eh
Thermal correction to Energy 0.298553 Eh
Thermal correction to Enthalpy 0.299497 Eh
Thermal correction to Gibbs Free Energy 0.238472 Eh
Sum of electronic and zero-point Energies -505.391647 Eh
Sum of electronic and thermal Energies -505.376186 Eh
Sum of electronic and thermal Enthalpies -505.375242 Eh
Sum of electronic and thermal Free Energies -505.436268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2315 -2.8911 0.0206 2.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4029 -79.2051 -75.9775 -10.7734 0.1019 -0.0087

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