GENERAL INFO

Title: 000245673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152264
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: -580.847642752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0882 -0.0062 -0.0759 0.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3053 -80.6716 -81.9581 -0.1180 -4.2115 -0.0884

JOB |

Energies

Energy Value Units
SCF Done: -580.847650120 Eh
Zero-point correction 0.292326 Eh
Thermal correction to Energy 0.305217 Eh
Thermal correction to Enthalpy 0.306161 Eh
Thermal correction to Gibbs Free Energy 0.254285 Eh
Sum of electronic and zero-point Energies -580.555324 Eh
Sum of electronic and thermal Energies -580.542434 Eh
Sum of electronic and thermal Enthalpies -580.541489 Eh
Sum of electronic and thermal Free Energies -580.593365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0873 -0.0032 0.0772 0.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1913 -80.6667 -82.0713 -0.0287 -4.0961 0.0289

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