GENERAL INFO

Title: 000076619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 N 1 O 2
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: -1164.46269636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4267 2.7565 -0.7542 2.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8250 -100.1991 -108.5559 8.0640 -5.9533 0.9645

JOB |

Energies

Energy Value Units
SCF Done: -1164.46266372 Eh
Zero-point correction 0.177317 Eh
Thermal correction to Energy 0.190418 Eh
Thermal correction to Enthalpy 0.191362 Eh
Thermal correction to Gibbs Free Energy 0.136864 Eh
Sum of electronic and zero-point Energies -1164.285347 Eh
Sum of electronic and thermal Energies -1164.272246 Eh
Sum of electronic and thermal Enthalpies -1164.271302 Eh
Sum of electronic and thermal Free Energies -1164.325800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5174 -2.6694 0.9780 2.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0053 -100.5289 -108.6171 -8.7316 7.0229 0.6275

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