GENERAL INFO

Title: 000107019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86229
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: -505.685272528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1417 -0.1864 -0.5689 2.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0454 -76.4797 -72.0389 2.9636 1.3404 -1.2215

JOB |

Energies

Energy Value Units
SCF Done: -505.685251087 Eh
Zero-point correction 0.289033 Eh
Thermal correction to Energy 0.301468 Eh
Thermal correction to Enthalpy 0.302412 Eh
Thermal correction to Gibbs Free Energy 0.249753 Eh
Sum of electronic and zero-point Energies -505.396219 Eh
Sum of electronic and thermal Energies -505.383783 Eh
Sum of electronic and thermal Enthalpies -505.382839 Eh
Sum of electronic and thermal Free Energies -505.435498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1377 0.1872 -0.5834 2.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6732 -76.4912 -72.0607 2.9546 -1.4352 1.2239

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