GENERAL INFO

Title: 000211764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClN2O3
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: -1413.77004230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0677 1.6989 0.0598 1.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8737 -138.9055 -126.8221 -0.6337 -4.3339 -0.0422

JOB |

Energies

Energy Value Units
SCF Done: -1413.77006857 Eh
Zero-point correction 0.299426 Eh
Thermal correction to Energy 0.321908 Eh
Thermal correction to Enthalpy 0.322852 Eh
Thermal correction to Gibbs Free Energy 0.245499 Eh
Sum of electronic and zero-point Energies -1413.470642 Eh
Sum of electronic and thermal Energies -1413.448161 Eh
Sum of electronic and thermal Enthalpies -1413.447216 Eh
Sum of electronic and thermal Free Energies -1413.524569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0194 -1.0311 1.3530 1.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7876 -131.5139 -133.4121 5.7806 2.6644 6.5077

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