GENERAL INFO

Title: 000280489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176591
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: -1110.78034365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -1.9493 0.0037 1.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2820 -150.1870 -146.6413 0.0165 4.6777 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -1110.78033568 Eh
Zero-point correction 0.382117 Eh
Thermal correction to Energy 0.403759 Eh
Thermal correction to Enthalpy 0.404703 Eh
Thermal correction to Gibbs Free Energy 0.329226 Eh
Sum of electronic and zero-point Energies -1110.398218 Eh
Sum of electronic and thermal Energies -1110.376576 Eh
Sum of electronic and thermal Enthalpies -1110.375632 Eh
Sum of electronic and thermal Free Energies -1110.451109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 1.9494 0.0005 1.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0756 -150.3374 -146.8498 0.0078 -5.1543 -0.0048

Report data Creative Commons License
This HTML file Creative Commons License