GENERAL INFO

Title: 000029447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22408
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: -1073.02512435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2154 2.8799 1.6646 3.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8360 -93.7711 -103.0363 -12.3334 -4.7457 3.9344

JOB |

Energies

Energy Value Units
SCF Done: -1073.02515382 Eh
Zero-point correction 0.252635 Eh
Thermal correction to Energy 0.267012 Eh
Thermal correction to Enthalpy 0.267957 Eh
Thermal correction to Gibbs Free Energy 0.210095 Eh
Sum of electronic and zero-point Energies -1072.772519 Eh
Sum of electronic and thermal Energies -1072.758141 Eh
Sum of electronic and thermal Enthalpies -1072.757197 Eh
Sum of electronic and thermal Free Energies -1072.815059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6603 2.9640 -0.3311 3.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9772 -87.9268 -104.3307 -10.1064 2.1572 -1.9149

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