GENERAL INFO

Title: 000270297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H28N4O2
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: -1337.14323710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3228 -1.2477 -1.1576 2.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2931 -175.2685 -176.3448 15.4590 7.1621 1.9180

JOB |

Energies

Energy Value Units
SCF Done: -1337.14321808 Eh
Zero-point correction 0.481819 Eh
Thermal correction to Energy 0.511130 Eh
Thermal correction to Enthalpy 0.512075 Eh
Thermal correction to Gibbs Free Energy 0.419670 Eh
Sum of electronic and zero-point Energies -1336.661399 Eh
Sum of electronic and thermal Energies -1336.632088 Eh
Sum of electronic and thermal Enthalpies -1336.631143 Eh
Sum of electronic and thermal Free Energies -1336.723548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3366 -1.5672 0.6179 2.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4145 -173.5367 -177.4418 -17.3023 0.5610 -0.4105

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