GENERAL INFO

Title: 000269285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20N2
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: -1110.73857733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0859 0.1850 1.1292 2.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0118 -155.5933 -151.5346 -0.1353 -5.6652 1.1790

JOB |

Energies

Energy Value Units
SCF Done: -1110.73864952 Eh
Zero-point correction 0.381678 Eh
Thermal correction to Energy 0.403407 Eh
Thermal correction to Enthalpy 0.404351 Eh
Thermal correction to Gibbs Free Energy 0.329776 Eh
Sum of electronic and zero-point Energies -1110.356971 Eh
Sum of electronic and thermal Energies -1110.335243 Eh
Sum of electronic and thermal Enthalpies -1110.334299 Eh
Sum of electronic and thermal Free Energies -1110.408874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0974 0.1648 1.1111 2.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1925 -155.7060 -151.2910 0.3872 -5.7724 0.7869

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