GENERAL INFO

Title: 000066655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1124.33469519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6791 3.2697 -1.4066 7.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3738 -80.6553 -90.4041 -3.6295 -2.7008 -2.0093

JOB |

Energies

Energy Value Units
SCF Done: -1124.33470885 Eh
Zero-point correction 0.152218 Eh
Thermal correction to Energy 0.166302 Eh
Thermal correction to Enthalpy 0.167246 Eh
Thermal correction to Gibbs Free Energy 0.110669 Eh
Sum of electronic and zero-point Energies -1124.182491 Eh
Sum of electronic and thermal Energies -1124.168407 Eh
Sum of electronic and thermal Enthalpies -1124.167462 Eh
Sum of electronic and thermal Free Energies -1124.224040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1437 2.0181 -1.4733 7.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9551 -81.3806 -90.8056 -6.2250 -2.6530 -2.4669

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