GENERAL INFO

Title: 000016617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12299
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: -582.054227856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8334 -1.7650 -0.1331 1.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1441 -88.2193 -80.8136 0.5999 -0.0213 -0.5916

JOB |

Energies

Energy Value Units
SCF Done: -582.054171791 Eh
Zero-point correction 0.310190 Eh
Thermal correction to Energy 0.326584 Eh
Thermal correction to Enthalpy 0.327528 Eh
Thermal correction to Gibbs Free Energy 0.264066 Eh
Sum of electronic and zero-point Energies -581.743982 Eh
Sum of electronic and thermal Energies -581.727588 Eh
Sum of electronic and thermal Enthalpies -581.726643 Eh
Sum of electronic and thermal Free Energies -581.790106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8182 -1.7769 -0.0148 1.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1174 -88.2524 -80.7666 -0.4348 -0.0485 -0.0196

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