GENERAL INFO

Title: 000239679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2O2
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: -1182.87818708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6983 -2.4758 0.7653 3.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2345 -104.5835 -106.2782 -10.4560 1.3344 2.7013

JOB |

Energies

Energy Value Units
SCF Done: -1182.87818497 Eh
Zero-point correction 0.209531 Eh
Thermal correction to Energy 0.224887 Eh
Thermal correction to Enthalpy 0.225831 Eh
Thermal correction to Gibbs Free Energy 0.163512 Eh
Sum of electronic and zero-point Energies -1182.668654 Eh
Sum of electronic and thermal Energies -1182.653298 Eh
Sum of electronic and thermal Enthalpies -1182.652354 Eh
Sum of electronic and thermal Free Energies -1182.714673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7754 2.4093 -0.8018 3.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9373 -109.3341 -103.2759 -8.6954 4.9064 -1.2097

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