GENERAL INFO

Title: 000256774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O4
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: -987.919067041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1837 -5.5723 -0.0784 5.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2106 -115.0042 -125.6383 19.0424 0.3907 0.1251

JOB |

Energies

Energy Value Units
SCF Done: -987.919064542 Eh
Zero-point correction 0.242488 Eh
Thermal correction to Energy 0.259144 Eh
Thermal correction to Enthalpy 0.260088 Eh
Thermal correction to Gibbs Free Energy 0.195880 Eh
Sum of electronic and zero-point Energies -987.676576 Eh
Sum of electronic and thermal Energies -987.659921 Eh
Sum of electronic and thermal Enthalpies -987.658976 Eh
Sum of electronic and thermal Free Energies -987.723184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1389 -5.5902 0.0123 5.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0591 -114.9678 -125.6400 19.0441 -0.0261 0.0308

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