GENERAL INFO

Title: 000281040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N4O3
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: -1257.60110563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8880 2.4669 0.9017 3.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8836 -159.2347 -168.0785 -6.5000 11.8450 -8.7719

JOB |

Energies

Energy Value Units
SCF Done: -1257.60110789 Eh
Zero-point correction 0.417908 Eh
Thermal correction to Energy 0.443080 Eh
Thermal correction to Enthalpy 0.444024 Eh
Thermal correction to Gibbs Free Energy 0.361673 Eh
Sum of electronic and zero-point Energies -1257.183200 Eh
Sum of electronic and thermal Energies -1257.158028 Eh
Sum of electronic and thermal Enthalpies -1257.157084 Eh
Sum of electronic and thermal Free Energies -1257.239435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1311 0.6428 2.3465 3.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3099 -147.9787 -172.1379 -11.2305 5.8662 2.9785

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