GENERAL INFO

Title: 000296209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O4
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: -804.837237547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1402 -2.2724 -8.6302 8.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2946 -98.6580 -101.2239 5.9187 -1.2172 -6.8816

JOB |

Energies

Energy Value Units
SCF Done: -804.837243893 Eh
Zero-point correction 0.265518 Eh
Thermal correction to Energy 0.282506 Eh
Thermal correction to Enthalpy 0.283451 Eh
Thermal correction to Gibbs Free Energy 0.216123 Eh
Sum of electronic and zero-point Energies -804.571726 Eh
Sum of electronic and thermal Energies -804.554737 Eh
Sum of electronic and thermal Enthalpies -804.553793 Eh
Sum of electronic and thermal Free Energies -804.621121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1133 7.8979 4.1558 8.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8415 -98.3976 -100.3439 0.2143 -1.5072 -6.1172

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