GENERAL INFO

Title: 000227858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142846
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: -580.863375826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8172 -0.1176 -1.5965 1.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1038 -78.8565 -85.8063 0.9992 -4.2584 -0.9766

JOB |

Energies

Energy Value Units
SCF Done: -580.863340424 Eh
Zero-point correction 0.290520 Eh
Thermal correction to Energy 0.304779 Eh
Thermal correction to Enthalpy 0.305723 Eh
Thermal correction to Gibbs Free Energy 0.248155 Eh
Sum of electronic and zero-point Energies -580.572820 Eh
Sum of electronic and thermal Energies -580.558562 Eh
Sum of electronic and thermal Enthalpies -580.557618 Eh
Sum of electronic and thermal Free Energies -580.615186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7662 -0.2077 -1.6124 1.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7962 -78.9942 -85.8484 0.7860 -3.8393 -1.3163

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