GENERAL INFO

Title: 000029379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 2
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: -1226.43565676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2731 3.8389 -0.5554 4.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7424 -126.1244 -122.7562 11.9525 -8.3680 5.5373

JOB |

Energies

Energy Value Units
SCF Done: -1226.43560875 Eh
Zero-point correction 0.300395 Eh
Thermal correction to Energy 0.316601 Eh
Thermal correction to Enthalpy 0.317545 Eh
Thermal correction to Gibbs Free Energy 0.256918 Eh
Sum of electronic and zero-point Energies -1226.135214 Eh
Sum of electronic and thermal Energies -1226.119008 Eh
Sum of electronic and thermal Enthalpies -1226.118064 Eh
Sum of electronic and thermal Free Energies -1226.178691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3535 4.0644 -0.1437 4.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4810 -119.4835 -121.5819 14.7024 -8.0319 2.9141

Report data Creative Commons License
This HTML file Creative Commons License