GENERAL INFO

Title: 000226654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O5
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: -916.902578887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4077 -0.1917 0.2052 3.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1979 -92.8112 -118.2796 -2.2726 9.8044 -1.2735

JOB |

Energies

Energy Value Units
SCF Done: -916.902566032 Eh
Zero-point correction 0.254171 Eh
Thermal correction to Energy 0.271531 Eh
Thermal correction to Enthalpy 0.272476 Eh
Thermal correction to Gibbs Free Energy 0.206244 Eh
Sum of electronic and zero-point Energies -916.648395 Eh
Sum of electronic and thermal Energies -916.631035 Eh
Sum of electronic and thermal Enthalpies -916.630090 Eh
Sum of electronic and thermal Free Energies -916.696322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3362 -0.6766 -0.3211 3.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6329 -92.6166 -117.6345 -1.5595 9.4578 1.7092

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