GENERAL INFO

Title: 000288517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N4O6
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: -1556.62905461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5654 4.0281 -0.5879 6.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9842 -199.7190 -197.2033 9.0889 0.3669 9.8910

JOB |

Energies

Energy Value Units
SCF Done: -1556.62893089 Eh
Zero-point correction 0.395463 Eh
Thermal correction to Energy 0.424330 Eh
Thermal correction to Enthalpy 0.425274 Eh
Thermal correction to Gibbs Free Energy 0.331258 Eh
Sum of electronic and zero-point Energies -1556.233468 Eh
Sum of electronic and thermal Energies -1556.204601 Eh
Sum of electronic and thermal Enthalpies -1556.203657 Eh
Sum of electronic and thermal Free Energies -1556.297673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8400 -1.7622 0.4497 6.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8877 -195.1620 -193.5241 6.6365 0.9991 -8.4464

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