GENERAL INFO

Title: 000117027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 4 O 5
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: -1288.76415614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2061 3.0357 -1.9439 13.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7310 -130.0279 -162.4464 9.3788 11.7830 6.3583

JOB |

Energies

Energy Value Units
SCF Done: -1288.76415197 Eh
Zero-point correction 0.313919 Eh
Thermal correction to Energy 0.339314 Eh
Thermal correction to Enthalpy 0.340258 Eh
Thermal correction to Gibbs Free Energy 0.254018 Eh
Sum of electronic and zero-point Energies -1288.450232 Eh
Sum of electronic and thermal Energies -1288.424838 Eh
Sum of electronic and thermal Enthalpies -1288.423894 Eh
Sum of electronic and thermal Free Energies -1288.510134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5214 0.4132 -2.0952 13.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7025 -134.2134 -163.5560 18.9827 10.1785 -0.9772

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