GENERAL INFO

Title: 000082129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52468
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: -1083.93013944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0165 -0.0016 -1.4871 2.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5741 -72.3898 -85.3884 -0.0011 -1.0601 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -1083.93014227 Eh
Zero-point correction 0.102991 Eh
Thermal correction to Energy 0.113484 Eh
Thermal correction to Enthalpy 0.114428 Eh
Thermal correction to Gibbs Free Energy 0.064818 Eh
Sum of electronic and zero-point Energies -1083.827151 Eh
Sum of electronic and thermal Energies -1083.816659 Eh
Sum of electronic and thermal Enthalpies -1083.815714 Eh
Sum of electronic and thermal Free Energies -1083.865324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0326 0.0028 -1.4651 2.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3691 -72.3898 -85.4776 -0.0003 0.5903 0.0185

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