GENERAL INFO

Title: 000276260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172625
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: -1164.84936224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1951 0.1319 -0.0137 0.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7736 -145.8561 -177.2598 -1.5901 -1.1145 -4.6033

JOB |

Energies

Energy Value Units
SCF Done: -1164.84935134 Eh
Zero-point correction 0.375388 Eh
Thermal correction to Energy 0.397309 Eh
Thermal correction to Enthalpy 0.398254 Eh
Thermal correction to Gibbs Free Energy 0.322192 Eh
Sum of electronic and zero-point Energies -1164.473963 Eh
Sum of electronic and thermal Energies -1164.452042 Eh
Sum of electronic and thermal Enthalpies -1164.451098 Eh
Sum of electronic and thermal Free Energies -1164.527160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1877 0.1423 0.0039 0.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8882 -145.0318 -177.9591 1.7786 0.3701 0.2854

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