GENERAL INFO

Title: 000253566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N4O4
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: -1332.76183651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1556 3.1771 1.6548 4.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2256 -178.6409 -171.0977 -1.9980 -5.8971 11.9546

JOB |

Energies

Energy Value Units
SCF Done: -1332.76187106 Eh
Zero-point correction 0.415133 Eh
Thermal correction to Energy 0.443553 Eh
Thermal correction to Enthalpy 0.444497 Eh
Thermal correction to Gibbs Free Energy 0.349724 Eh
Sum of electronic and zero-point Energies -1332.346738 Eh
Sum of electronic and thermal Energies -1332.318318 Eh
Sum of electronic and thermal Enthalpies -1332.317374 Eh
Sum of electronic and thermal Free Energies -1332.412148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8899 3.2143 2.0264 4.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9296 -120.3993 -169.5096 5.0774 -11.5887 -3.1287

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