GENERAL INFO

Title: 000131000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75394
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: -731.134487002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3877 4.4531 0.9149 4.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4269 -105.9872 -89.2860 4.3623 -2.0635 5.3720

JOB |

Energies

Energy Value Units
SCF Done: -731.134519836 Eh
Zero-point correction 0.298768 Eh
Thermal correction to Energy 0.315957 Eh
Thermal correction to Enthalpy 0.316902 Eh
Thermal correction to Gibbs Free Energy 0.252438 Eh
Sum of electronic and zero-point Energies -730.835751 Eh
Sum of electronic and thermal Energies -730.818562 Eh
Sum of electronic and thermal Enthalpies -730.817618 Eh
Sum of electronic and thermal Free Energies -730.882082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6008 4.3076 -1.2134 4.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6829 -105.9688 -88.7047 -5.5843 -1.1462 -4.0144

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