GENERAL INFO

Title: 000295269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O2
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: -1260.20078054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8756 3.5665 -0.0002 3.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2678 -110.9893 -124.6283 15.5241 -0.0001 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1260.20071970 Eh
Zero-point correction 0.243058 Eh
Thermal correction to Energy 0.260501 Eh
Thermal correction to Enthalpy 0.261445 Eh
Thermal correction to Gibbs Free Energy 0.195217 Eh
Sum of electronic and zero-point Energies -1259.957662 Eh
Sum of electronic and thermal Energies -1259.940219 Eh
Sum of electronic and thermal Enthalpies -1259.939274 Eh
Sum of electronic and thermal Free Energies -1260.005503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7536 3.5943 0.0005 3.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1306 -111.2286 -124.6272 16.5780 0.0013 -0.0011

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