GENERAL INFO

Title: 000040192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 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: -1226.46506968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2966 0.8284 -1.1470 1.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8298 -108.1383 -129.8946 5.0855 -0.3219 4.8954

JOB |

Energies

Energy Value Units
SCF Done: -1226.46507605 Eh
Zero-point correction 0.297321 Eh
Thermal correction to Energy 0.315383 Eh
Thermal correction to Enthalpy 0.316327 Eh
Thermal correction to Gibbs Free Energy 0.250739 Eh
Sum of electronic and zero-point Energies -1226.167756 Eh
Sum of electronic and thermal Energies -1226.149693 Eh
Sum of electronic and thermal Enthalpies -1226.148749 Eh
Sum of electronic and thermal Free Energies -1226.214337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2493 -0.7034 1.2379 1.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2362 -106.5586 -130.7052 -2.9508 1.6299 1.9378

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