GENERAL INFO

Title: 000020187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -1624.49259088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7838 3.1223 0.6115 8.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8194 -143.2995 -126.4334 -8.8674 -1.3387 2.4270

JOB |

Energies

Energy Value Units
SCF Done: -1624.49253329 Eh
Zero-point correction 0.239498 Eh
Thermal correction to Energy 0.258693 Eh
Thermal correction to Enthalpy 0.259638 Eh
Thermal correction to Gibbs Free Energy 0.187647 Eh
Sum of electronic and zero-point Energies -1624.253036 Eh
Sum of electronic and thermal Energies -1624.233840 Eh
Sum of electronic and thermal Enthalpies -1624.232896 Eh
Sum of electronic and thermal Free Energies -1624.304887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0491 -2.2693 0.8814 8.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5945 -141.6261 -125.6639 -6.3656 0.6142 -0.3398

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