GENERAL INFO

Title: 000170303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102482
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: -581.974965171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6623 -1.4766 1.5560 3.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7289 -79.5343 -80.5379 -0.7684 -1.6747 3.7202

JOB |

Energies

Energy Value Units
SCF Done: -581.974980987 Eh
Zero-point correction 0.309035 Eh
Thermal correction to Energy 0.325716 Eh
Thermal correction to Enthalpy 0.326661 Eh
Thermal correction to Gibbs Free Energy 0.264388 Eh
Sum of electronic and zero-point Energies -581.665946 Eh
Sum of electronic and thermal Energies -581.649265 Eh
Sum of electronic and thermal Enthalpies -581.648320 Eh
Sum of electronic and thermal Free Energies -581.710593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6509 -1.4427 -1.6062 3.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0717 -79.4327 -80.7430 0.6200 -1.8584 -3.7385

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