GENERAL INFO

Title: 000292339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181277
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: -1337.13349715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0411 -3.5708 1.8772 6.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7653 -200.7517 -171.9822 -0.5903 -4.4940 1.7276

JOB |

Energies

Energy Value Units
SCF Done: -1337.13349175 Eh
Zero-point correction 0.481772 Eh
Thermal correction to Energy 0.510324 Eh
Thermal correction to Enthalpy 0.511268 Eh
Thermal correction to Gibbs Free Energy 0.419127 Eh
Sum of electronic and zero-point Energies -1336.651720 Eh
Sum of electronic and thermal Energies -1336.623168 Eh
Sum of electronic and thermal Enthalpies -1336.622224 Eh
Sum of electronic and thermal Free Energies -1336.714364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0442 -1.5461 1.6583 6.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9327 -196.1920 -171.6882 11.4109 -3.9945 -1.6306

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