GENERAL INFO

Title: 000246009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClN2O2
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: -1104.41338022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3864 -2.0176 0.0004 5.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4565 -111.6837 -85.7315 -0.0952 0.0004 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1104.41337028 Eh
Zero-point correction 0.154304 Eh
Thermal correction to Energy 0.165874 Eh
Thermal correction to Enthalpy 0.166818 Eh
Thermal correction to Gibbs Free Energy 0.115747 Eh
Sum of electronic and zero-point Energies -1104.259066 Eh
Sum of electronic and thermal Energies -1104.247497 Eh
Sum of electronic and thermal Enthalpies -1104.246552 Eh
Sum of electronic and thermal Free Energies -1104.297623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4163 -1.9359 0.0002 5.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6441 -110.8675 -85.7315 -0.8611 0.0002 0.0051

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