GENERAL INFO

Title: 000263698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O
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: -505.605210891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2634 1.5634 -0.2656 1.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9822 -74.6448 -73.0794 -0.4562 -0.7328 3.6415

JOB |

Energies

Energy Value Units
SCF Done: -505.605236734 Eh
Zero-point correction 0.284029 Eh
Thermal correction to Energy 0.298172 Eh
Thermal correction to Enthalpy 0.299116 Eh
Thermal correction to Gibbs Free Energy 0.244503 Eh
Sum of electronic and zero-point Energies -505.321208 Eh
Sum of electronic and thermal Energies -505.307065 Eh
Sum of electronic and thermal Enthalpies -505.306120 Eh
Sum of electronic and thermal Free Energies -505.360733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2250 -1.5876 -0.1134 1.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9870 -75.3933 -72.3818 0.4053 -0.5493 -3.4358

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