GENERAL INFO

Title: 000122547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.704869794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4019 3.0634 1.4131 3.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2804 -83.7731 -75.0479 -3.7394 -2.5858 -4.7612

JOB |

Energies

Energy Value Units
SCF Done: -505.704759298 Eh
Zero-point correction 0.287183 Eh
Thermal correction to Energy 0.300910 Eh
Thermal correction to Enthalpy 0.301854 Eh
Thermal correction to Gibbs Free Energy 0.245299 Eh
Sum of electronic and zero-point Energies -505.417576 Eh
Sum of electronic and thermal Energies -505.403850 Eh
Sum of electronic and thermal Enthalpies -505.402905 Eh
Sum of electronic and thermal Free Energies -505.459460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3675 -3.1650 1.1786 3.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3345 -84.5422 -74.3524 -4.2547 2.4160 4.0442

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