GENERAL INFO

Title: 000295270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O2
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: -1299.46413881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0687 -3.4178 0.2007 4.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9838 -116.4729 -130.7014 11.0359 -1.4242 -1.2193

JOB |

Energies

Energy Value Units
SCF Done: -1299.46413954 Eh
Zero-point correction 0.271462 Eh
Thermal correction to Energy 0.290145 Eh
Thermal correction to Enthalpy 0.291089 Eh
Thermal correction to Gibbs Free Energy 0.222124 Eh
Sum of electronic and zero-point Energies -1299.192677 Eh
Sum of electronic and thermal Energies -1299.173995 Eh
Sum of electronic and thermal Enthalpies -1299.173050 Eh
Sum of electronic and thermal Free Energies -1299.242016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0314 3.4460 -0.0004 4.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5913 -117.6257 -130.8070 11.3946 0.0230 0.0177

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