GENERAL INFO

Title: 000044342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1
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: -825.999152019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3510 2.0981 -0.0017 2.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7652 -106.9218 -129.6232 0.1856 -0.0752 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -825.999158713 Eh
Zero-point correction 0.307303 Eh
Thermal correction to Energy 0.324563 Eh
Thermal correction to Enthalpy 0.325507 Eh
Thermal correction to Gibbs Free Energy 0.263148 Eh
Sum of electronic and zero-point Energies -825.691855 Eh
Sum of electronic and thermal Energies -825.674595 Eh
Sum of electronic and thermal Enthalpies -825.673651 Eh
Sum of electronic and thermal Free Energies -825.736011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4201 2.0851 0.0003 2.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7468 -107.0744 -129.6224 0.0923 0.0065 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License