GENERAL INFO

Title: 000096047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64612
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: -971.790999123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0558 5.5381 -0.0004 7.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0015 -70.1896 -75.7052 -2.9573 0.0012 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -971.790973985 Eh
Zero-point correction 0.103030 Eh
Thermal correction to Energy 0.112372 Eh
Thermal correction to Enthalpy 0.113317 Eh
Thermal correction to Gibbs Free Energy 0.067817 Eh
Sum of electronic and zero-point Energies -971.687944 Eh
Sum of electronic and thermal Energies -971.678601 Eh
Sum of electronic and thermal Enthalpies -971.677657 Eh
Sum of electronic and thermal Free Energies -971.723157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8124 6.9514 -0.0004 7.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8907 -70.7302 -75.7050 -7.0675 0.0003 0.0024

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