GENERAL INFO

Title: 000167132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 1 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: -1388.20951421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1834 0.2548 -0.0020 1.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0423 -131.2076 -130.0391 -10.5906 0.0089 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1388.20950561 Eh
Zero-point correction 0.217817 Eh
Thermal correction to Energy 0.235657 Eh
Thermal correction to Enthalpy 0.236601 Eh
Thermal correction to Gibbs Free Energy 0.169022 Eh
Sum of electronic and zero-point Energies -1387.991689 Eh
Sum of electronic and thermal Energies -1387.973849 Eh
Sum of electronic and thermal Enthalpies -1387.972905 Eh
Sum of electronic and thermal Free Energies -1388.040483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1896 -0.2253 0.0020 1.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4148 -130.7380 -130.0390 10.3880 -0.0096 -0.0048

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