GENERAL INFO

Title: 000246958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H25N3
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: -1244.51396465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2825 -1.7680 -1.3857 3.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9919 -166.9862 -174.0523 2.6366 2.6723 2.5026

JOB |

Energies

Energy Value Units
SCF Done: -1244.51403098 Eh
Zero-point correction 0.453238 Eh
Thermal correction to Energy 0.479258 Eh
Thermal correction to Enthalpy 0.480202 Eh
Thermal correction to Gibbs Free Energy 0.393279 Eh
Sum of electronic and zero-point Energies -1244.060793 Eh
Sum of electronic and thermal Energies -1244.034773 Eh
Sum of electronic and thermal Enthalpies -1244.033829 Eh
Sum of electronic and thermal Free Energies -1244.120752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9907 -2.4966 0.2360 3.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5440 -175.6063 -176.9902 2.6000 -1.5542 -3.1051

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