GENERAL INFO

Title: 000007320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 1 O 4
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: -1083.94247425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1037 -4.4785 -0.0034 6.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4216 -84.7560 -79.8304 0.2637 0.0169 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -1083.94251669 Eh
Zero-point correction 0.103629 Eh
Thermal correction to Energy 0.114013 Eh
Thermal correction to Enthalpy 0.114957 Eh
Thermal correction to Gibbs Free Energy 0.066409 Eh
Sum of electronic and zero-point Energies -1083.838888 Eh
Sum of electronic and thermal Energies -1083.828504 Eh
Sum of electronic and thermal Enthalpies -1083.827560 Eh
Sum of electronic and thermal Free Energies -1083.876108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4778 -4.9800 0.0034 6.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6892 -85.9962 -79.8310 0.9787 0.0144 0.0118

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