GENERAL INFO

Title: 000256776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O4
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: -1066.39392696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6555 3.5237 4.2860 6.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0055 -129.8347 -145.7517 -9.0279 0.0485 -4.3535

JOB |

Energies

Energy Value Units
SCF Done: -1066.39390380 Eh
Zero-point correction 0.297702 Eh
Thermal correction to Energy 0.317778 Eh
Thermal correction to Enthalpy 0.318722 Eh
Thermal correction to Gibbs Free Energy 0.244563 Eh
Sum of electronic and zero-point Energies -1066.096202 Eh
Sum of electronic and thermal Energies -1066.076126 Eh
Sum of electronic and thermal Enthalpies -1066.075181 Eh
Sum of electronic and thermal Free Energies -1066.149341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4810 -5.5223 -1.0889 6.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6376 -143.6831 -128.7845 -5.0490 -9.6524 5.6165

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