GENERAL INFO

Title: 000250514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2
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: -580.768492574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2182 -0.8172 -0.7472 1.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5034 -75.4827 -80.6237 0.7829 -9.4048 2.3915

JOB |

Energies

Energy Value Units
SCF Done: -580.768455086 Eh
Zero-point correction 0.283942 Eh
Thermal correction to Energy 0.300393 Eh
Thermal correction to Enthalpy 0.301337 Eh
Thermal correction to Gibbs Free Energy 0.241397 Eh
Sum of electronic and zero-point Energies -580.484514 Eh
Sum of electronic and thermal Energies -580.468062 Eh
Sum of electronic and thermal Enthalpies -580.467118 Eh
Sum of electronic and thermal Free Energies -580.527058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2742 0.9110 0.6071 1.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8841 -74.8822 -82.8326 0.7403 9.9030 1.4745

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