GENERAL INFO

Title: 000266810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7ClN2O4
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: -1330.60890351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8872 4.2587 2.4640 6.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5412 -123.3853 -111.8164 6.3375 1.0395 0.6516

JOB |

Energies

Energy Value Units
SCF Done: -1330.60889015 Eh
Zero-point correction 0.170374 Eh
Thermal correction to Energy 0.186268 Eh
Thermal correction to Enthalpy 0.187212 Eh
Thermal correction to Gibbs Free Energy 0.125107 Eh
Sum of electronic and zero-point Energies -1330.438516 Eh
Sum of electronic and thermal Energies -1330.422622 Eh
Sum of electronic and thermal Enthalpies -1330.421678 Eh
Sum of electronic and thermal Free Energies -1330.483783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7214 -5.0793 0.0298 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3067 -117.4767 -115.7133 -6.2183 2.2467 6.1040

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