GENERAL INFO

Title: 000085998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53881
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: -505.682067180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9560 -0.8551 0.7830 2.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5268 -75.7752 -73.3330 3.4541 -4.1285 -0.4751

JOB |

Energies

Energy Value Units
SCF Done: -505.682074628 Eh
Zero-point correction 0.288374 Eh
Thermal correction to Energy 0.300856 Eh
Thermal correction to Enthalpy 0.301801 Eh
Thermal correction to Gibbs Free Energy 0.250668 Eh
Sum of electronic and zero-point Energies -505.393701 Eh
Sum of electronic and thermal Energies -505.381218 Eh
Sum of electronic and thermal Enthalpies -505.380274 Eh
Sum of electronic and thermal Free Energies -505.431406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9689 -0.8204 0.7877 2.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4317 -75.6027 -73.3958 3.1350 -4.1626 -0.5547

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