GENERAL INFO

Title: 000068787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1430.86373868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1940 5.1209 -1.9340 5.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7377 -150.2274 -140.0259 19.7341 8.3133 3.8719

JOB |

Energies

Energy Value Units
SCF Done: -1430.86376117 Eh
Zero-point correction 0.300439 Eh
Thermal correction to Energy 0.320900 Eh
Thermal correction to Enthalpy 0.321844 Eh
Thermal correction to Gibbs Free Energy 0.250374 Eh
Sum of electronic and zero-point Energies -1430.563322 Eh
Sum of electronic and thermal Energies -1430.542861 Eh
Sum of electronic and thermal Enthalpies -1430.541917 Eh
Sum of electronic and thermal Free Energies -1430.613387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1306 5.4404 -0.8004 5.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2583 -151.2019 -132.0806 -13.0911 16.3587 1.9976

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