GENERAL INFO

Title: 000246499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9NO4
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: -931.532086035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1691 1.2327 0.5122 5.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2582 -119.6571 -115.9738 -9.8189 -4.1106 3.5110

JOB |

Energies

Energy Value Units
SCF Done: -931.532087922 Eh
Zero-point correction 0.205870 Eh
Thermal correction to Energy 0.221567 Eh
Thermal correction to Enthalpy 0.222511 Eh
Thermal correction to Gibbs Free Energy 0.161556 Eh
Sum of electronic and zero-point Energies -931.326218 Eh
Sum of electronic and thermal Energies -931.310521 Eh
Sum of electronic and thermal Enthalpies -931.309576 Eh
Sum of electronic and thermal Free Energies -931.370532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1611 -1.2705 -0.5002 5.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0857 -119.6734 -116.1137 9.6336 3.8779 3.5219

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