GENERAL INFO

Title: 000015787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -1660.82597749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4932 0.3212 -1.3808 4.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5603 -115.4576 -114.7786 7.2184 5.7609 -1.6809

JOB |

Energies

Energy Value Units
SCF Done: -1660.82596967 Eh
Zero-point correction 0.163438 Eh
Thermal correction to Energy 0.178948 Eh
Thermal correction to Enthalpy 0.179892 Eh
Thermal correction to Gibbs Free Energy 0.117342 Eh
Sum of electronic and zero-point Energies -1660.662531 Eh
Sum of electronic and thermal Energies -1660.647022 Eh
Sum of electronic and thermal Enthalpies -1660.646078 Eh
Sum of electronic and thermal Free Energies -1660.708627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4731 -0.1450 1.4727 4.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9031 -116.0386 -114.7941 -8.9291 -6.7606 -2.2062

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