GENERAL INFO

Title: 000240125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O4
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: -727.525564136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5318 1.4499 -1.2819 2.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1012 -84.7401 -89.8007 0.7665 10.4078 -3.7668

JOB |

Energies

Energy Value Units
SCF Done: -727.525506551 Eh
Zero-point correction 0.230775 Eh
Thermal correction to Energy 0.246246 Eh
Thermal correction to Enthalpy 0.247190 Eh
Thermal correction to Gibbs Free Energy 0.185076 Eh
Sum of electronic and zero-point Energies -727.294732 Eh
Sum of electronic and thermal Energies -727.279261 Eh
Sum of electronic and thermal Enthalpies -727.278317 Eh
Sum of electronic and thermal Free Energies -727.340430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4347 -1.9591 0.0586 2.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7738 -82.7477 -89.3898 5.9596 -10.0282 1.7703

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