GENERAL INFO

Title: 000050357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 3
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: -1053.09378373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6275 0.7617 -1.7002 6.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6402 -144.2158 -148.0539 -8.9702 1.5437 -7.0324

JOB |

Energies

Energy Value Units
SCF Done: -1053.09368409 Eh
Zero-point correction 0.401757 Eh
Thermal correction to Energy 0.424907 Eh
Thermal correction to Enthalpy 0.425851 Eh
Thermal correction to Gibbs Free Energy 0.347136 Eh
Sum of electronic and zero-point Energies -1052.691927 Eh
Sum of electronic and thermal Energies -1052.668777 Eh
Sum of electronic and thermal Enthalpies -1052.667833 Eh
Sum of electronic and thermal Free Energies -1052.746548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4007 -2.2762 1.1169 6.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5515 -142.5238 -152.4701 9.2955 1.2976 -3.9635

Report data Creative Commons License
This HTML file Creative Commons License