GENERAL INFO

Title: 000183711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 2 N 3
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: -1625.71308191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8844 -5.1974 -3.2536 6.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0003 -127.2071 -135.1357 1.5091 8.7105 4.4741

JOB |

Energies

Energy Value Units
SCF Done: -1625.71304204 Eh
Zero-point correction 0.262385 Eh
Thermal correction to Energy 0.280502 Eh
Thermal correction to Enthalpy 0.281447 Eh
Thermal correction to Gibbs Free Energy 0.214929 Eh
Sum of electronic and zero-point Energies -1625.450657 Eh
Sum of electronic and thermal Energies -1625.432540 Eh
Sum of electronic and thermal Enthalpies -1625.431595 Eh
Sum of electronic and thermal Free Energies -1625.498114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8053 -4.9867 -3.5865 6.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9762 -127.9190 -131.9585 -2.5575 8.5253 5.7067

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