GENERAL INFO

Title: 000267036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165453
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: -1480.73507191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1208 0.0127 2.9372 4.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1789 -157.9498 -171.6325 -6.7751 12.7263 -0.7824

JOB |

Energies

Energy Value Units
SCF Done: -1480.73505156 Eh
Zero-point correction 0.383304 Eh
Thermal correction to Energy 0.412485 Eh
Thermal correction to Enthalpy 0.413430 Eh
Thermal correction to Gibbs Free Energy 0.317210 Eh
Sum of electronic and zero-point Energies -1480.351747 Eh
Sum of electronic and thermal Energies -1480.322566 Eh
Sum of electronic and thermal Enthalpies -1480.321622 Eh
Sum of electronic and thermal Free Energies -1480.417842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5064 -3.0568 2.9612 4.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0453 -218.1126 -171.0624 15.0641 0.5529 -12.7966

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