GENERAL INFO

Title: 000111811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 2
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: -582.053943043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4904 -1.4513 -0.0520 2.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0414 -86.2063 -80.9412 -10.8218 -0.4744 -0.1470

JOB |

Energies

Energy Value Units
SCF Done: -582.053941906 Eh
Zero-point correction 0.310382 Eh
Thermal correction to Energy 0.326705 Eh
Thermal correction to Enthalpy 0.327649 Eh
Thermal correction to Gibbs Free Energy 0.264369 Eh
Sum of electronic and zero-point Energies -581.743560 Eh
Sum of electronic and thermal Energies -581.727237 Eh
Sum of electronic and thermal Enthalpies -581.726293 Eh
Sum of electronic and thermal Free Energies -581.789573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4939 -1.4480 0.0424 2.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2582 -86.2228 -80.9436 -10.9527 0.2881 0.1664

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