GENERAL INFO

Title: 000267038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N6O4
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: -1519.52358992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1869 3.0367 0.3988 3.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9372 -203.8293 -183.4118 -10.4441 -10.2082 -23.3071

JOB |

Energies

Energy Value Units
SCF Done: -1519.52345793 Eh
Zero-point correction 0.462565 Eh
Thermal correction to Energy 0.493131 Eh
Thermal correction to Enthalpy 0.494075 Eh
Thermal correction to Gibbs Free Energy 0.396135 Eh
Sum of electronic and zero-point Energies -1519.060893 Eh
Sum of electronic and thermal Energies -1519.030327 Eh
Sum of electronic and thermal Enthalpies -1519.029383 Eh
Sum of electronic and thermal Free Energies -1519.127323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0180 -0.4751 0.2908 3.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9581 -175.0991 -180.1470 18.9360 -18.8795 15.0089

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