GENERAL INFO

Title: 000282562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O5
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: -1062.94166752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0157 -2.4626 -0.5040 2.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5186 -142.9446 -128.1066 3.2610 -17.0460 -3.2824

JOB |

Energies

Energy Value Units
SCF Done: -1062.94167321 Eh
Zero-point correction 0.245495 Eh
Thermal correction to Energy 0.263740 Eh
Thermal correction to Enthalpy 0.264684 Eh
Thermal correction to Gibbs Free Energy 0.195617 Eh
Sum of electronic and zero-point Energies -1062.696178 Eh
Sum of electronic and thermal Energies -1062.677933 Eh
Sum of electronic and thermal Enthalpies -1062.676989 Eh
Sum of electronic and thermal Free Energies -1062.746056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0368 2.5133 0.0302 2.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6829 -140.6946 -124.2471 0.1017 9.5638 -0.0640

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