GENERAL INFO

Title: 000267018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N4O2
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: -1258.58315447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0974 -1.7681 1.7841 5.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0434 -187.5172 -165.0086 -6.8016 3.7407 6.6013

JOB |

Energies

Energy Value Units
SCF Done: -1258.58306365 Eh
Zero-point correction 0.421708 Eh
Thermal correction to Energy 0.449448 Eh
Thermal correction to Enthalpy 0.450392 Eh
Thermal correction to Gibbs Free Energy 0.358330 Eh
Sum of electronic and zero-point Energies -1258.161356 Eh
Sum of electronic and thermal Energies -1258.133616 Eh
Sum of electronic and thermal Enthalpies -1258.132672 Eh
Sum of electronic and thermal Free Energies -1258.224733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3453 -1.0777 1.6011 5.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3981 -185.2528 -164.4111 -10.5840 4.1607 5.2865

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