GENERAL INFO

Title: 000073490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 2 N 1 O 3
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: -1853.65255762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1051 1.9563 0.0440 3.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9542 -135.9730 -154.7621 -10.3409 -3.4097 2.1508

JOB |

Energies

Energy Value Units
SCF Done: -1853.65257195 Eh
Zero-point correction 0.240616 Eh
Thermal correction to Energy 0.259941 Eh
Thermal correction to Enthalpy 0.260885 Eh
Thermal correction to Gibbs Free Energy 0.190254 Eh
Sum of electronic and zero-point Energies -1853.411956 Eh
Sum of electronic and thermal Energies -1853.392631 Eh
Sum of electronic and thermal Enthalpies -1853.391687 Eh
Sum of electronic and thermal Free Energies -1853.462318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8773 -2.2770 -0.0910 3.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4152 -134.1765 -154.9638 -10.5380 2.4726 -1.0797

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