GENERAL INFO

Title: 000283941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O4
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: -879.828174626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3876 -1.2816 0.9741 2.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5727 -129.2091 -112.2118 1.2547 0.3806 -5.0728

JOB |

Energies

Energy Value Units
SCF Done: -879.828144665 Eh
Zero-point correction 0.250659 Eh
Thermal correction to Energy 0.268320 Eh
Thermal correction to Enthalpy 0.269264 Eh
Thermal correction to Gibbs Free Energy 0.204940 Eh
Sum of electronic and zero-point Energies -879.577485 Eh
Sum of electronic and thermal Energies -879.559825 Eh
Sum of electronic and thermal Enthalpies -879.558881 Eh
Sum of electronic and thermal Free Energies -879.623205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4606 1.2426 0.9164 2.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2488 -128.9932 -112.8429 -0.3834 -0.5303 5.3781

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