GENERAL INFO

Title: 000212996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.027032029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7088 -1.1154 2.0561 3.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5710 -83.5636 -83.1547 5.0347 -8.2187 -1.4324

JOB |

Energies

Energy Value Units
SCF Done: -582.027040910 Eh
Zero-point correction 0.315362 Eh
Thermal correction to Energy 0.329835 Eh
Thermal correction to Enthalpy 0.330779 Eh
Thermal correction to Gibbs Free Energy 0.275288 Eh
Sum of electronic and zero-point Energies -581.711679 Eh
Sum of electronic and thermal Energies -581.697206 Eh
Sum of electronic and thermal Enthalpies -581.696262 Eh
Sum of electronic and thermal Free Energies -581.751753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7239 1.1543 2.0142 3.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3848 -83.6682 -82.7529 5.1250 7.8295 1.4597

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