GENERAL INFO

Title: 000299291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClN2O3
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: -1450.69455867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2249 -2.0778 3.4868 5.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8350 -152.9798 -132.8029 4.2407 4.3130 0.7324

JOB |

Energies

Energy Value Units
SCF Done: -1450.69446914 Eh
Zero-point correction 0.285576 Eh
Thermal correction to Energy 0.306764 Eh
Thermal correction to Enthalpy 0.307708 Eh
Thermal correction to Gibbs Free Energy 0.233660 Eh
Sum of electronic and zero-point Energies -1450.408893 Eh
Sum of electronic and thermal Energies -1450.387705 Eh
Sum of electronic and thermal Enthalpies -1450.386761 Eh
Sum of electronic and thermal Free Energies -1450.460809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6756 -3.6176 -3.3136 5.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1685 -151.9641 -133.3743 8.1232 4.3954 2.9175

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