GENERAL INFO

Title: 000002170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1355.64981399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9197 -0.0406 0.6554 2.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2809 -131.3530 -139.2648 -9.7065 0.1385 10.2779

JOB |

Energies

Energy Value Units
SCF Done: -1355.64975274 Eh
Zero-point correction 0.296604 Eh
Thermal correction to Energy 0.314668 Eh
Thermal correction to Enthalpy 0.315612 Eh
Thermal correction to Gibbs Free Energy 0.249928 Eh
Sum of electronic and zero-point Energies -1355.353149 Eh
Sum of electronic and thermal Energies -1355.335085 Eh
Sum of electronic and thermal Enthalpies -1355.334141 Eh
Sum of electronic and thermal Free Energies -1355.399825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9261 -0.1548 -0.6183 2.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8531 -129.7514 -138.3892 11.8362 -1.6345 10.4585

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