GENERAL INFO

Title: 000248515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Cl2N3O
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: -1390.46612341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1801 1.6735 3.0410 4.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4794 -91.7444 -83.9821 -4.4011 -7.9113 -2.1749

JOB |

Energies

Energy Value Units
SCF Done: -1390.46610532 Eh
Zero-point correction 0.108322 Eh
Thermal correction to Energy 0.119935 Eh
Thermal correction to Enthalpy 0.120879 Eh
Thermal correction to Gibbs Free Energy 0.069099 Eh
Sum of electronic and zero-point Energies -1390.357783 Eh
Sum of electronic and thermal Energies -1390.346170 Eh
Sum of electronic and thermal Enthalpies -1390.345226 Eh
Sum of electronic and thermal Free Energies -1390.397006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7948 -3.0286 -2.6449 4.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5375 -81.8772 -84.9065 10.9299 5.9578 2.0928

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