GENERAL INFO

Title: 000285963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178867
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: -879.990806561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5037 -5.1977 1.9369 7.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4065 -105.3979 -101.1666 -2.6017 -7.9035 -7.8139

JOB |

Energies

Energy Value Units
SCF Done: -879.990792846 Eh
Zero-point correction 0.267649 Eh
Thermal correction to Energy 0.286447 Eh
Thermal correction to Enthalpy 0.287391 Eh
Thermal correction to Gibbs Free Energy 0.217569 Eh
Sum of electronic and zero-point Energies -879.723144 Eh
Sum of electronic and thermal Energies -879.704346 Eh
Sum of electronic and thermal Enthalpies -879.703402 Eh
Sum of electronic and thermal Free Energies -879.773224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0652 4.3084 2.3912 7.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6030 -95.2847 -110.2773 -4.2824 5.5340 0.0897

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