GENERAL INFO

Title: 000093195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59457
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: -728.712976053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -3.1018 0.0012 3.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5673 -94.2525 -90.0813 0.0062 -0.0736 -0.0085

JOB |

Energies

Energy Value Units
SCF Done: -728.712976053 Eh
Zero-point correction 0.250749 Eh
Thermal correction to Energy 0.268204 Eh
Thermal correction to Enthalpy 0.269148 Eh
Thermal correction to Gibbs Free Energy 0.201513 Eh
Sum of electronic and zero-point Energies -728.462227 Eh
Sum of electronic and thermal Energies -728.444772 Eh
Sum of electronic and thermal Enthalpies -728.443828 Eh
Sum of electronic and thermal Free Energies -728.511463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -3.1018 0.0007 3.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5672 -94.2742 -90.0814 0.0003 -0.0661 0.0036

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