GENERAL INFO

Title: 000116422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -728.710493316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6035 2.9482 -0.5624 5.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6684 -92.1173 -88.8073 2.0277 -1.0900 -1.6160

JOB |

Energies

Energy Value Units
SCF Done: -728.710509384 Eh
Zero-point correction 0.254750 Eh
Thermal correction to Energy 0.270216 Eh
Thermal correction to Enthalpy 0.271160 Eh
Thermal correction to Gibbs Free Energy 0.211396 Eh
Sum of electronic and zero-point Energies -728.455760 Eh
Sum of electronic and thermal Energies -728.440294 Eh
Sum of electronic and thermal Enthalpies -728.439350 Eh
Sum of electronic and thermal Free Energies -728.499113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4345 -3.2383 0.2335 5.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5759 -91.7684 -89.3877 1.9845 -0.1392 2.2779

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