GENERAL INFO

Title: 000035631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 2 N 3 O 1
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: -1658.03413260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9428 0.5207 0.1924 3.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7585 -116.6639 -124.5450 -0.1961 -0.1252 1.9412

JOB |

Energies

Energy Value Units
SCF Done: -1658.03414348 Eh
Zero-point correction 0.172450 Eh
Thermal correction to Energy 0.187507 Eh
Thermal correction to Enthalpy 0.188451 Eh
Thermal correction to Gibbs Free Energy 0.127610 Eh
Sum of electronic and zero-point Energies -1657.861693 Eh
Sum of electronic and thermal Energies -1657.846636 Eh
Sum of electronic and thermal Enthalpies -1657.845692 Eh
Sum of electronic and thermal Free Energies -1657.906534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8281 1.0973 -0.0054 3.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3161 -116.3623 -124.9942 -0.0418 -0.0084 -0.1948

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