GENERAL INFO

Title: 000239113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25ClN2
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: -1459.53929145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1705 -5.4082 -0.3128 5.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7003 -169.9257 -153.2565 1.6369 0.4210 7.5439

JOB |

Energies

Energy Value Units
SCF Done: -1459.53924887 Eh
Zero-point correction 0.418254 Eh
Thermal correction to Energy 0.444111 Eh
Thermal correction to Enthalpy 0.445055 Eh
Thermal correction to Gibbs Free Energy 0.358263 Eh
Sum of electronic and zero-point Energies -1459.120995 Eh
Sum of electronic and thermal Energies -1459.095138 Eh
Sum of electronic and thermal Enthalpies -1459.094194 Eh
Sum of electronic and thermal Free Energies -1459.180986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0284 -5.3980 -0.4872 5.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6317 -168.1563 -152.8648 0.0839 -0.1106 6.7208

Report data Creative Commons License
This HTML file Creative Commons License