GENERAL INFO

Title: 000237100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClN2O2
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: -1218.51134261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8636 -0.5009 0.9440 4.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9236 -120.5080 -109.1891 17.5404 5.2713 3.2126

JOB |

Energies

Energy Value Units
SCF Done: -1218.51141364 Eh
Zero-point correction 0.169899 Eh
Thermal correction to Energy 0.183875 Eh
Thermal correction to Enthalpy 0.184819 Eh
Thermal correction to Gibbs Free Energy 0.128082 Eh
Sum of electronic and zero-point Energies -1218.341514 Eh
Sum of electronic and thermal Energies -1218.327539 Eh
Sum of electronic and thermal Enthalpies -1218.326594 Eh
Sum of electronic and thermal Free Energies -1218.383332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8884 -0.2420 0.9165 4.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5409 -122.8181 -108.7565 16.9500 5.9023 1.9798

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