GENERAL INFO

Title: 000232135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN2O2
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: -1144.73311542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6238 -0.3144 0.5598 0.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8583 -101.0566 -86.8234 7.1201 2.6040 -3.2759

JOB |

Energies

Energy Value Units
SCF Done: -1144.73309887 Eh
Zero-point correction 0.201042 Eh
Thermal correction to Energy 0.216352 Eh
Thermal correction to Enthalpy 0.217296 Eh
Thermal correction to Gibbs Free Energy 0.154429 Eh
Sum of electronic and zero-point Energies -1144.532057 Eh
Sum of electronic and thermal Energies -1144.516747 Eh
Sum of electronic and thermal Enthalpies -1144.515803 Eh
Sum of electronic and thermal Free Energies -1144.578670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5870 -0.6756 -0.0054 0.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6759 -86.7257 -103.6804 -1.3265 8.7985 -1.8245

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