GENERAL INFO

Title: 000014128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 5
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: -802.705749157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2730 -2.7480 0.0678 4.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0753 -82.8576 -95.8408 -3.4559 0.1089 -0.1123

JOB |

Energies

Energy Value Units
SCF Done: -802.705747761 Eh
Zero-point correction 0.233963 Eh
Thermal correction to Energy 0.250142 Eh
Thermal correction to Enthalpy 0.251086 Eh
Thermal correction to Gibbs Free Energy 0.189892 Eh
Sum of electronic and zero-point Energies -802.471785 Eh
Sum of electronic and thermal Energies -802.455606 Eh
Sum of electronic and thermal Enthalpies -802.454661 Eh
Sum of electronic and thermal Free Energies -802.515855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2942 2.7233 -0.0101 4.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8348 -83.0802 -95.8454 -3.1391 -0.0239 -0.1355

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