GENERAL INFO

Title: 000100401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 2 N 1
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: -1670.97947419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -0.0967 -0.0326 0.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1924 -145.4289 -143.2726 0.9491 -0.4048 4.7546

JOB |

Energies

Energy Value Units
SCF Done: -1670.97951643 Eh
Zero-point correction 0.321944 Eh
Thermal correction to Energy 0.342417 Eh
Thermal correction to Enthalpy 0.343362 Eh
Thermal correction to Gibbs Free Energy 0.268223 Eh
Sum of electronic and zero-point Energies -1670.657573 Eh
Sum of electronic and thermal Energies -1670.637099 Eh
Sum of electronic and thermal Enthalpies -1670.636155 Eh
Sum of electronic and thermal Free Energies -1670.711293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -0.0949 -0.0377 0.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1716 -145.9289 -142.7790 1.0182 -0.2927 4.6184

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