GENERAL INFO

Title: 000288663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183959
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: -580.797818232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5457 -0.4187 -0.6861 1.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2526 -76.4637 -81.4090 -1.0040 4.2698 -2.1809

JOB |

Energies

Energy Value Units
SCF Done: -580.797813574 Eh
Zero-point correction 0.292285 Eh
Thermal correction to Energy 0.306140 Eh
Thermal correction to Enthalpy 0.307084 Eh
Thermal correction to Gibbs Free Energy 0.251203 Eh
Sum of electronic and zero-point Energies -580.505529 Eh
Sum of electronic and thermal Energies -580.491674 Eh
Sum of electronic and thermal Enthalpies -580.490729 Eh
Sum of electronic and thermal Free Energies -580.546611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5348 -0.4231 -0.7075 1.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2167 -76.3809 -81.5496 -1.1545 4.1789 -2.1254

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