GENERAL INFO

Title: 000285816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N4O4
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: -1330.49857436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0722 4.6178 -0.2037 4.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6815 -149.6503 -176.9630 -0.7937 -5.0476 -1.4746

JOB |

Energies

Energy Value Units
SCF Done: -1330.49852702 Eh
Zero-point correction 0.380086 Eh
Thermal correction to Energy 0.405956 Eh
Thermal correction to Enthalpy 0.406901 Eh
Thermal correction to Gibbs Free Energy 0.318664 Eh
Sum of electronic and zero-point Energies -1330.118441 Eh
Sum of electronic and thermal Energies -1330.092571 Eh
Sum of electronic and thermal Enthalpies -1330.091627 Eh
Sum of electronic and thermal Free Energies -1330.179863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0663 4.6211 0.0341 4.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4671 -149.7233 -174.2648 -0.1538 -4.9636 0.2143

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