GENERAL INFO

Title: 000095833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 1 O 1
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: -1090.52417953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5945 -2.0103 -0.0954 3.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5378 -97.3857 -104.5621 12.1888 2.6222 -2.2496

JOB |

Energies

Energy Value Units
SCF Done: -1090.52416189 Eh
Zero-point correction 0.195189 Eh
Thermal correction to Energy 0.208578 Eh
Thermal correction to Enthalpy 0.209522 Eh
Thermal correction to Gibbs Free Energy 0.153120 Eh
Sum of electronic and zero-point Energies -1090.328973 Eh
Sum of electronic and thermal Energies -1090.315584 Eh
Sum of electronic and thermal Enthalpies -1090.314640 Eh
Sum of electronic and thermal Free Energies -1090.371042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4440 -2.1904 -0.1047 3.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4173 -96.2409 -104.5413 13.1453 2.8045 -2.0786

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