GENERAL INFO

Title: 000277185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClN2O3
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: -1217.47640385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3675 -3.0996 0.0015 3.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9043 -106.2106 -94.5337 -9.2727 0.0051 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1217.47642472 Eh
Zero-point correction 0.160925 Eh
Thermal correction to Energy 0.174194 Eh
Thermal correction to Enthalpy 0.175138 Eh
Thermal correction to Gibbs Free Energy 0.118854 Eh
Sum of electronic and zero-point Energies -1217.315499 Eh
Sum of electronic and thermal Energies -1217.302231 Eh
Sum of electronic and thermal Enthalpies -1217.301287 Eh
Sum of electronic and thermal Free Energies -1217.357571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2145 3.2109 0.0006 3.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5105 -106.5197 -94.5336 11.5815 0.0039 -0.0053

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