GENERAL INFO

Title: 000152499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 N 3
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: -1126.82612674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.7014 -0.0695 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8811 -138.0622 -170.2735 -0.0016 -0.0002 2.8730

JOB |

Energies

Energy Value Units
SCF Done: -1126.82612725 Eh
Zero-point correction 0.370704 Eh
Thermal correction to Energy 0.392372 Eh
Thermal correction to Enthalpy 0.393317 Eh
Thermal correction to Gibbs Free Energy 0.318138 Eh
Sum of electronic and zero-point Energies -1126.455423 Eh
Sum of electronic and thermal Energies -1126.433755 Eh
Sum of electronic and thermal Enthalpies -1126.432811 Eh
Sum of electronic and thermal Free Energies -1126.507989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.7023 -0.0180 2.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8810 -137.7706 -170.3711 -0.0010 -0.0006 2.2876

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