GENERAL INFO

Title: 000066165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39642
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: -731.151177075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 -0.0423 -2.9827 2.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5328 -91.6063 -98.3550 -0.9187 0.0138 -0.1751

JOB |

Energies

Energy Value Units
SCF Done: -731.151239584 Eh
Zero-point correction 0.295330 Eh
Thermal correction to Energy 0.314276 Eh
Thermal correction to Enthalpy 0.315220 Eh
Thermal correction to Gibbs Free Energy 0.246553 Eh
Sum of electronic and zero-point Energies -730.855910 Eh
Sum of electronic and thermal Energies -730.836964 Eh
Sum of electronic and thermal Enthalpies -730.836020 Eh
Sum of electronic and thermal Free Energies -730.904686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -0.0201 -2.9827 2.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5231 -91.6111 -98.7866 0.8224 -0.0260 -0.0561

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