GENERAL INFO

Title: 000087203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 1 N 1 O 2
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: -971.792678380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3714 -4.9197 0.0000 5.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5202 -67.9476 -75.6592 3.8896 0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -971.792703311 Eh
Zero-point correction 0.102968 Eh
Thermal correction to Energy 0.112331 Eh
Thermal correction to Enthalpy 0.113276 Eh
Thermal correction to Gibbs Free Energy 0.067682 Eh
Sum of electronic and zero-point Energies -971.689736 Eh
Sum of electronic and thermal Energies -971.680372 Eh
Sum of electronic and thermal Enthalpies -971.679428 Eh
Sum of electronic and thermal Free Energies -971.725021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9023 5.2102 0.0000 5.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8318 -68.2359 -75.6594 8.0177 -0.0007 0.0005

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