GENERAL INFO

Title: 000170620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -727.527256650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6576 0.5403 0.5533 1.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8777 -84.5661 -89.0556 -14.2301 6.7970 0.4301

JOB |

Energies

Energy Value Units
SCF Done: -727.527224182 Eh
Zero-point correction 0.229736 Eh
Thermal correction to Energy 0.245887 Eh
Thermal correction to Enthalpy 0.246831 Eh
Thermal correction to Gibbs Free Energy 0.184342 Eh
Sum of electronic and zero-point Energies -727.297488 Eh
Sum of electronic and thermal Energies -727.281337 Eh
Sum of electronic and thermal Enthalpies -727.280393 Eh
Sum of electronic and thermal Free Energies -727.342882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6717 0.5927 0.4464 1.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4488 -85.1133 -89.1147 -12.4839 9.3876 -0.2161

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