GENERAL INFO

Title: 000267027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165455
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: -1480.72858334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8441 -5.6763 2.0948 7.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0375 -165.9731 -171.3681 9.5160 0.8276 -6.8921

JOB |

Energies

Energy Value Units
SCF Done: -1480.72853561 Eh
Zero-point correction 0.383613 Eh
Thermal correction to Energy 0.411628 Eh
Thermal correction to Enthalpy 0.412572 Eh
Thermal correction to Gibbs Free Energy 0.320833 Eh
Sum of electronic and zero-point Energies -1480.344923 Eh
Sum of electronic and thermal Energies -1480.316908 Eh
Sum of electronic and thermal Enthalpies -1480.315964 Eh
Sum of electronic and thermal Free Energies -1480.407703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9678 -1.4724 -0.8143 7.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2503 -164.8215 -173.9938 10.4108 5.6174 1.3784

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