GENERAL INFO

Title: 000248738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl2N3
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: -1468.64791991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1152 4.6176 1.3071 6.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8593 -111.7910 -102.1961 11.3319 2.8719 -1.6328

JOB |

Energies

Energy Value Units
SCF Done: -1468.64793778 Eh
Zero-point correction 0.149640 Eh
Thermal correction to Energy 0.162335 Eh
Thermal correction to Enthalpy 0.163279 Eh
Thermal correction to Gibbs Free Energy 0.109471 Eh
Sum of electronic and zero-point Energies -1468.498297 Eh
Sum of electronic and thermal Energies -1468.485603 Eh
Sum of electronic and thermal Enthalpies -1468.484659 Eh
Sum of electronic and thermal Free Energies -1468.538467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3671 -5.2365 1.1007 6.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4943 -110.3638 -101.4640 15.8601 -2.9100 -1.4452

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