GENERAL INFO

Title: 000298447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl2N3
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: -1624.49423659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8549 2.2568 -0.1142 8.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7200 -117.3514 -129.9559 -15.0436 -1.9697 0.8707

JOB |

Energies

Energy Value Units
SCF Done: -1624.49438480 Eh
Zero-point correction 0.239042 Eh
Thermal correction to Energy 0.257194 Eh
Thermal correction to Enthalpy 0.258138 Eh
Thermal correction to Gibbs Free Energy 0.190457 Eh
Sum of electronic and zero-point Energies -1624.255343 Eh
Sum of electronic and thermal Energies -1624.237191 Eh
Sum of electronic and thermal Enthalpies -1624.236247 Eh
Sum of electronic and thermal Free Energies -1624.303928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0188 1.5803 0.0364 8.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0535 -113.7442 -130.0479 15.0171 0.0266 -0.0503

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