GENERAL INFO

Title: 000267021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N4O6
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: -1480.63892572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1442 4.3797 2.1782 5.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8548 -171.2200 -168.1238 -7.4553 -4.8796 -7.0356

JOB |

Energies

Energy Value Units
SCF Done: -1480.63893983 Eh
Zero-point correction 0.383890 Eh
Thermal correction to Energy 0.412087 Eh
Thermal correction to Enthalpy 0.413031 Eh
Thermal correction to Gibbs Free Energy 0.318678 Eh
Sum of electronic and zero-point Energies -1480.255050 Eh
Sum of electronic and thermal Energies -1480.226853 Eh
Sum of electronic and thermal Enthalpies -1480.225909 Eh
Sum of electronic and thermal Free Energies -1480.320262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9220 -0.0302 2.0728 5.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3675 -175.8070 -167.6410 9.3047 -8.2002 1.4417

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