GENERAL INFO

Title: 000202972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1073.03594738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2443 3.7390 0.8788 5.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0183 -88.3236 -107.8015 4.7703 -2.6466 -0.1324

JOB |

Energies

Energy Value Units
SCF Done: -1073.03601694 Eh
Zero-point correction 0.252405 Eh
Thermal correction to Energy 0.266779 Eh
Thermal correction to Enthalpy 0.267723 Eh
Thermal correction to Gibbs Free Energy 0.211968 Eh
Sum of electronic and zero-point Energies -1072.783612 Eh
Sum of electronic and thermal Energies -1072.769238 Eh
Sum of electronic and thermal Enthalpies -1072.768294 Eh
Sum of electronic and thermal Free Energies -1072.824049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6383 3.2444 -0.8497 5.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7769 -86.3920 -107.8249 -1.7436 -2.7746 0.3998

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