GENERAL INFO

Title: 000266318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N2
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: -1073.87210021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8082 -0.4095 1.2214 8.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4781 -164.3347 -143.9936 -2.0628 0.4235 0.6967

JOB |

Energies

Energy Value Units
SCF Done: -1073.87209498 Eh
Zero-point correction 0.394823 Eh
Thermal correction to Energy 0.418383 Eh
Thermal correction to Enthalpy 0.419327 Eh
Thermal correction to Gibbs Free Energy 0.338584 Eh
Sum of electronic and zero-point Energies -1073.477272 Eh
Sum of electronic and thermal Energies -1073.453712 Eh
Sum of electronic and thermal Enthalpies -1073.452768 Eh
Sum of electronic and thermal Free Energies -1073.533511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8333 -1.0312 0.3960 8.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9627 -143.9218 -164.4411 -0.6735 -0.3596 -0.6195

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