GENERAL INFO

Title: 000173408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 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: -1316.42259705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3691 0.9058 -0.3420 1.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3627 -117.9603 -133.3316 14.4069 -0.6658 2.4116

JOB |

Energies

Energy Value Units
SCF Done: -1316.42260186 Eh
Zero-point correction 0.265972 Eh
Thermal correction to Energy 0.284609 Eh
Thermal correction to Enthalpy 0.285553 Eh
Thermal correction to Gibbs Free Energy 0.217131 Eh
Sum of electronic and zero-point Energies -1316.156630 Eh
Sum of electronic and thermal Energies -1316.137993 Eh
Sum of electronic and thermal Enthalpies -1316.137049 Eh
Sum of electronic and thermal Free Energies -1316.205471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3871 -0.8707 0.3603 1.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9894 -117.1079 -133.4306 -14.0641 0.9522 1.9750

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