GENERAL INFO

Title: 000136766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1162.45267098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8920 0.9730 -1.7982 5.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2857 -99.3536 -92.0011 2.7760 8.6470 1.9354

JOB |

Energies

Energy Value Units
SCF Done: -1162.45260497 Eh
Zero-point correction 0.160297 Eh
Thermal correction to Energy 0.174292 Eh
Thermal correction to Enthalpy 0.175236 Eh
Thermal correction to Gibbs Free Energy 0.114779 Eh
Sum of electronic and zero-point Energies -1162.292308 Eh
Sum of electronic and thermal Energies -1162.278313 Eh
Sum of electronic and thermal Enthalpies -1162.277369 Eh
Sum of electronic and thermal Free Energies -1162.337826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7474 1.4931 1.8293 5.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5140 -99.5034 -91.3121 -2.5244 8.0042 -0.4263

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