GENERAL INFO

Title: 000028319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 3
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: -617.926451185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4046 2.9464 0.0610 2.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3637 -86.7324 -79.4671 -8.6092 -0.1605 -0.2730

JOB |

Energies

Energy Value Units
SCF Done: -617.926450698 Eh
Zero-point correction 0.286627 Eh
Thermal correction to Energy 0.303382 Eh
Thermal correction to Enthalpy 0.304326 Eh
Thermal correction to Gibbs Free Energy 0.239114 Eh
Sum of electronic and zero-point Energies -617.639824 Eh
Sum of electronic and thermal Energies -617.623069 Eh
Sum of electronic and thermal Enthalpies -617.622124 Eh
Sum of electronic and thermal Free Energies -617.687337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3919 -2.9487 0.0139 2.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3639 -86.8736 -79.4585 8.8354 -0.0356 -0.0401

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