GENERAL INFO

Title: 000082493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52284
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: -582.055228644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2353 1.2032 -1.2640 1.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6145 -81.3702 -84.7345 0.2565 -0.7738 7.1157

JOB |

Energies

Energy Value Units
SCF Done: -582.055191186 Eh
Zero-point correction 0.309542 Eh
Thermal correction to Energy 0.326687 Eh
Thermal correction to Enthalpy 0.327632 Eh
Thermal correction to Gibbs Free Energy 0.263262 Eh
Sum of electronic and zero-point Energies -581.745649 Eh
Sum of electronic and thermal Energies -581.728504 Eh
Sum of electronic and thermal Enthalpies -581.727560 Eh
Sum of electronic and thermal Free Energies -581.791929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3041 -1.0394 1.3883 1.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6423 -79.7830 -86.3494 -0.1844 1.1624 6.5276

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