GENERAL INFO

Title: 000141474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 2
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: -1113.10281188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0343 0.1633 -1.7070 1.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1762 -155.6956 -161.0175 -1.7176 -0.5025 0.5027

JOB |

Energies

Energy Value Units
SCF Done: -1113.10277812 Eh
Zero-point correction 0.425282 Eh
Thermal correction to Energy 0.448952 Eh
Thermal correction to Enthalpy 0.449896 Eh
Thermal correction to Gibbs Free Energy 0.367402 Eh
Sum of electronic and zero-point Energies -1112.677496 Eh
Sum of electronic and thermal Energies -1112.653826 Eh
Sum of electronic and thermal Enthalpies -1112.652882 Eh
Sum of electronic and thermal Free Energies -1112.735376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0233 -0.0437 -1.7138 1.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0124 -155.8099 -161.1170 -1.5936 -0.2399 -0.1625

Report data Creative Commons License
This HTML file Creative Commons License