GENERAL INFO

Title: 000117285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89625
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: -506.866181333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6760 -1.6900 -0.3477 1.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3627 -80.8227 -77.2937 -4.8385 -3.0130 1.3555

JOB |

Energies

Energy Value Units
SCF Done: -506.866150054 Eh
Zero-point correction 0.304739 Eh
Thermal correction to Energy 0.321337 Eh
Thermal correction to Enthalpy 0.322281 Eh
Thermal correction to Gibbs Free Energy 0.259213 Eh
Sum of electronic and zero-point Energies -506.561411 Eh
Sum of electronic and thermal Energies -506.544813 Eh
Sum of electronic and thermal Enthalpies -506.543869 Eh
Sum of electronic and thermal Free Energies -506.606937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6497 1.7080 -0.3071 1.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6186 -80.6197 -77.3333 -5.0045 2.9041 -1.5239

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