GENERAL INFO

Title: 000121626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92382
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: -1164.43905486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6210 -0.9199 0.2517 1.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9962 -99.9903 -102.2524 -2.4127 5.3888 -0.0752

JOB |

Energies

Energy Value Units
SCF Done: -1164.43905932 Eh
Zero-point correction 0.174249 Eh
Thermal correction to Energy 0.188037 Eh
Thermal correction to Enthalpy 0.188981 Eh
Thermal correction to Gibbs Free Energy 0.131106 Eh
Sum of electronic and zero-point Energies -1164.264810 Eh
Sum of electronic and thermal Energies -1164.251023 Eh
Sum of electronic and thermal Enthalpies -1164.250078 Eh
Sum of electronic and thermal Free Energies -1164.307954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5820 1.0162 0.0452 1.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9886 -100.2500 -102.1179 -5.3117 -4.4683 -0.5103

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