GENERAL INFO

Title: 000015469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1356.86983297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9172 -4.0908 -1.0491 4.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1655 -130.4524 -133.7392 0.3744 1.2320 0.2660

JOB |

Energies

Energy Value Units
SCF Done: -1356.86979527 Eh
Zero-point correction 0.317246 Eh
Thermal correction to Energy 0.337432 Eh
Thermal correction to Enthalpy 0.338376 Eh
Thermal correction to Gibbs Free Energy 0.267146 Eh
Sum of electronic and zero-point Energies -1356.552549 Eh
Sum of electronic and thermal Energies -1356.532363 Eh
Sum of electronic and thermal Enthalpies -1356.531419 Eh
Sum of electronic and thermal Free Energies -1356.602649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7007 3.7183 -2.1894 4.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0368 -130.4209 -133.3354 0.4270 -0.9399 -0.9980

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