GENERAL INFO

Title: 000117804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108678
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: -728.699822638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3272 0.3058 0.7540 1.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7142 -88.0655 -90.7178 -12.3398 10.5300 0.2128

JOB |

Energies

Energy Value Units
SCF Done: -728.699856000 Eh
Zero-point correction 0.252828 Eh
Thermal correction to Energy 0.269178 Eh
Thermal correction to Enthalpy 0.270122 Eh
Thermal correction to Gibbs Free Energy 0.207928 Eh
Sum of electronic and zero-point Energies -728.447028 Eh
Sum of electronic and thermal Energies -728.430678 Eh
Sum of electronic and thermal Enthalpies -728.429734 Eh
Sum of electronic and thermal Free Energies -728.491928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3195 0.3780 0.7341 1.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1982 -86.5934 -90.2869 -13.1633 10.5303 -0.6012

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