GENERAL INFO

Title: 000260765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClNO4
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: -1314.67243427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6071 1.3948 2.4750 3.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3723 -116.0798 -119.3739 -7.5772 -14.0824 0.5683

JOB |

Energies

Energy Value Units
SCF Done: -1314.67240975 Eh
Zero-point correction 0.182938 Eh
Thermal correction to Energy 0.198985 Eh
Thermal correction to Enthalpy 0.199929 Eh
Thermal correction to Gibbs Free Energy 0.135840 Eh
Sum of electronic and zero-point Energies -1314.489471 Eh
Sum of electronic and thermal Energies -1314.473425 Eh
Sum of electronic and thermal Enthalpies -1314.472481 Eh
Sum of electronic and thermal Free Energies -1314.536569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5899 2.8567 0.0322 3.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2352 -117.2098 -117.4589 16.8043 0.1655 -0.1053

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