GENERAL INFO

Title: 000041654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 4
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: -731.152106622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4407 2.3125 1.0001 2.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2294 -98.7039 -92.3076 2.0818 0.0226 -1.1639

JOB |

Energies

Energy Value Units
SCF Done: -731.152101084 Eh
Zero-point correction 0.295175 Eh
Thermal correction to Energy 0.314190 Eh
Thermal correction to Enthalpy 0.315134 Eh
Thermal correction to Gibbs Free Energy 0.245450 Eh
Sum of electronic and zero-point Energies -730.856926 Eh
Sum of electronic and thermal Energies -730.837911 Eh
Sum of electronic and thermal Enthalpies -730.836967 Eh
Sum of electronic and thermal Free Energies -730.906652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3369 2.2291 1.2079 2.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0883 -98.6649 -92.9204 0.3180 0.6770 -2.1024

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