GENERAL INFO

Title: 000088212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 2 N 3 O 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: -1847.67309680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8673 -1.9292 0.0042 4.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5689 -128.1495 -144.8107 2.3895 -0.0058 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1847.67309715 Eh
Zero-point correction 0.210658 Eh
Thermal correction to Energy 0.229096 Eh
Thermal correction to Enthalpy 0.230040 Eh
Thermal correction to Gibbs Free Energy 0.164614 Eh
Sum of electronic and zero-point Energies -1847.462439 Eh
Sum of electronic and thermal Energies -1847.444001 Eh
Sum of electronic and thermal Enthalpies -1847.443057 Eh
Sum of electronic and thermal Free Energies -1847.508484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8615 1.9410 0.0042 4.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6311 -128.1596 -144.8108 3.4177 0.0074 0.0025

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