GENERAL INFO

Title: 000111988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88277
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: -728.714785209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4489 -0.0931 -0.0671 0.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2556 -100.4637 -87.1912 2.4621 0.5283 -1.6234

JOB |

Energies

Energy Value Units
SCF Done: -728.714786479 Eh
Zero-point correction 0.249954 Eh
Thermal correction to Energy 0.267734 Eh
Thermal correction to Enthalpy 0.268678 Eh
Thermal correction to Gibbs Free Energy 0.199567 Eh
Sum of electronic and zero-point Energies -728.464832 Eh
Sum of electronic and thermal Energies -728.447053 Eh
Sum of electronic and thermal Enthalpies -728.446109 Eh
Sum of electronic and thermal Free Energies -728.515220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4495 0.0922 -0.0644 0.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3565 -100.5157 -87.1567 2.2935 -0.3975 1.4881

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