GENERAL INFO

Title: 000035652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Cl 3 N 3 O 2
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: -2269.84836950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5376 0.0128 -0.0007 2.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4968 -163.1362 -131.9744 -0.0724 0.0032 -0.0168

JOB |

Energies

Energy Value Units
SCF Done: -2269.84836959 Eh
Zero-point correction 0.198592 Eh
Thermal correction to Energy 0.217585 Eh
Thermal correction to Enthalpy 0.218530 Eh
Thermal correction to Gibbs Free Energy 0.145429 Eh
Sum of electronic and zero-point Energies -2269.649778 Eh
Sum of electronic and thermal Energies -2269.630784 Eh
Sum of electronic and thermal Enthalpies -2269.629840 Eh
Sum of electronic and thermal Free Energies -2269.702940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5376 0.0019 0.0007 2.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3634 -163.1359 -131.9744 -0.0026 0.0031 0.0168

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