GENERAL INFO

Title: 000276261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H19N3
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: -1164.85031066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5822 0.7732 -0.3024 1.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1729 -147.3746 -173.7408 -4.6953 1.0466 -11.3409

JOB |

Energies

Energy Value Units
SCF Done: -1164.85033137 Eh
Zero-point correction 0.375473 Eh
Thermal correction to Energy 0.397366 Eh
Thermal correction to Enthalpy 0.398310 Eh
Thermal correction to Gibbs Free Energy 0.322825 Eh
Sum of electronic and zero-point Energies -1164.474858 Eh
Sum of electronic and thermal Energies -1164.452965 Eh
Sum of electronic and thermal Enthalpies -1164.452021 Eh
Sum of electronic and thermal Free Energies -1164.527506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5978 0.8192 -0.0003 1.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3294 -142.9750 -177.9621 4.6777 0.0200 0.0894

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