GENERAL INFO

Title: 000271719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N4O4
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: -1329.08200598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0435 -0.3146 -0.5810 10.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0450 -165.9134 -167.2429 -17.1011 -1.5114 -6.2036

JOB |

Energies

Energy Value Units
SCF Done: -1329.08197784 Eh
Zero-point correction 0.352926 Eh
Thermal correction to Energy 0.378265 Eh
Thermal correction to Enthalpy 0.379209 Eh
Thermal correction to Gibbs Free Energy 0.293352 Eh
Sum of electronic and zero-point Energies -1328.729051 Eh
Sum of electronic and thermal Energies -1328.703713 Eh
Sum of electronic and thermal Enthalpies -1328.702769 Eh
Sum of electronic and thermal Free Energies -1328.788626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0384 -0.7208 0.0866 10.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0892 -164.5089 -167.5978 15.2338 -3.7355 6.8717

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