GENERAL INFO

Title: 000273388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O5
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: -880.023338332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5903 -0.6492 -0.7355 3.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5390 -98.6125 -106.9737 5.3895 3.1110 3.3856

JOB |

Energies

Energy Value Units
SCF Done: -880.023323156 Eh
Zero-point correction 0.268203 Eh
Thermal correction to Energy 0.286836 Eh
Thermal correction to Enthalpy 0.287780 Eh
Thermal correction to Gibbs Free Energy 0.219131 Eh
Sum of electronic and zero-point Energies -879.755120 Eh
Sum of electronic and thermal Energies -879.736487 Eh
Sum of electronic and thermal Enthalpies -879.735543 Eh
Sum of electronic and thermal Free Energies -879.804192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6245 0.5570 0.6388 3.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5723 -98.4020 -107.7871 -5.5704 -2.5006 1.7303

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