GENERAL INFO

Title: 000221909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O4
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: -731.133010859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6306 -0.0561 -1.6709 2.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6337 -86.3252 -95.1644 1.6517 -2.1680 0.6518

JOB |

Energies

Energy Value Units
SCF Done: -731.132850775 Eh
Zero-point correction 0.297026 Eh
Thermal correction to Energy 0.314172 Eh
Thermal correction to Enthalpy 0.315116 Eh
Thermal correction to Gibbs Free Energy 0.251907 Eh
Sum of electronic and zero-point Energies -730.835825 Eh
Sum of electronic and thermal Energies -730.818679 Eh
Sum of electronic and thermal Enthalpies -730.817735 Eh
Sum of electronic and thermal Free Energies -730.880944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4062 0.8673 1.6501 2.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3441 -87.4444 -94.9002 -1.3781 0.6725 -3.2063

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