GENERAL INFO

Title: 000263135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25N
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: -982.913547621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3617 0.0037 -0.6353 0.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9507 -141.6975 -144.9988 1.9148 3.2152 -0.0828

JOB |

Energies

Energy Value Units
SCF Done: -982.913479245 Eh
Zero-point correction 0.417221 Eh
Thermal correction to Energy 0.439455 Eh
Thermal correction to Enthalpy 0.440399 Eh
Thermal correction to Gibbs Free Energy 0.364361 Eh
Sum of electronic and zero-point Energies -982.496258 Eh
Sum of electronic and thermal Energies -982.474024 Eh
Sum of electronic and thermal Enthalpies -982.473080 Eh
Sum of electronic and thermal Free Energies -982.549118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2571 0.2636 0.6311 0.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0391 -136.6519 -145.1021 -3.5681 -2.3349 1.8005

Report data Creative Commons License
This HTML file Creative Commons License