GENERAL INFO

Title: 000096184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 2 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: -1549.90474685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1675 -3.5398 -0.0602 4.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5724 -114.7573 -116.2913 -5.2518 0.4780 -2.9578

JOB |

Energies

Energy Value Units
SCF Done: -1549.90481180 Eh
Zero-point correction 0.185621 Eh
Thermal correction to Energy 0.200262 Eh
Thermal correction to Enthalpy 0.201206 Eh
Thermal correction to Gibbs Free Energy 0.141725 Eh
Sum of electronic and zero-point Energies -1549.719190 Eh
Sum of electronic and thermal Energies -1549.704550 Eh
Sum of electronic and thermal Enthalpies -1549.703605 Eh
Sum of electronic and thermal Free Energies -1549.763087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4688 3.3362 -0.0760 4.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6934 -114.0448 -116.3419 -6.0323 -0.0577 2.9817

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