GENERAL INFO

Title: 000286040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N4O3
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: -1374.14682865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9395 -2.5045 -2.7661 12.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7771 -185.4403 -182.0918 1.6492 -8.0493 5.2655

JOB |

Energies

Energy Value Units
SCF Done: -1374.14646609 Eh
Zero-point correction 0.482087 Eh
Thermal correction to Energy 0.508813 Eh
Thermal correction to Enthalpy 0.509757 Eh
Thermal correction to Gibbs Free Energy 0.422067 Eh
Sum of electronic and zero-point Energies -1373.664379 Eh
Sum of electronic and thermal Energies -1373.637654 Eh
Sum of electronic and thermal Enthalpies -1373.636709 Eh
Sum of electronic and thermal Free Energies -1373.724399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9626 3.2039 1.7533 12.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2943 -177.9559 -188.5991 -5.3295 1.9499 1.4586

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