GENERAL INFO

Title: 000167964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 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: -1314.27819022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0455 0.1834 -0.0207 2.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4576 -119.5379 -126.8481 3.9140 -0.2329 -0.2576

JOB |

Energies

Energy Value Units
SCF Done: -1314.27819948 Eh
Zero-point correction 0.236082 Eh
Thermal correction to Energy 0.254301 Eh
Thermal correction to Enthalpy 0.255245 Eh
Thermal correction to Gibbs Free Energy 0.185874 Eh
Sum of electronic and zero-point Energies -1314.042118 Eh
Sum of electronic and thermal Energies -1314.023899 Eh
Sum of electronic and thermal Enthalpies -1314.022955 Eh
Sum of electronic and thermal Free Energies -1314.092326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0405 0.2332 0.0063 2.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5360 -119.3301 -126.8571 -3.4910 -0.1070 0.1258

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