GENERAL INFO

Title: 000166780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 1 N 2 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: -1293.63348452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8562 6.9380 -0.0001 7.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2158 -122.0386 -122.1896 -11.4079 0.0032 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1293.63346816 Eh
Zero-point correction 0.174952 Eh
Thermal correction to Energy 0.189801 Eh
Thermal correction to Enthalpy 0.190745 Eh
Thermal correction to Gibbs Free Energy 0.131895 Eh
Sum of electronic and zero-point Energies -1293.458516 Eh
Sum of electronic and thermal Energies -1293.443667 Eh
Sum of electronic and thermal Enthalpies -1293.442723 Eh
Sum of electronic and thermal Free Energies -1293.501573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6061 7.0710 -0.0001 7.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7182 -126.1243 -122.1890 -10.5236 0.0024 -0.0006

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