GENERAL INFO

Title: 000284958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2O6
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: -1328.61891002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4260 0.2758 -3.0120 4.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3649 -109.2315 -103.2560 6.8786 -0.2059 1.4247

JOB |

Energies

Energy Value Units
SCF Done: -1328.61887714 Eh
Zero-point correction 0.153223 Eh
Thermal correction to Energy 0.170033 Eh
Thermal correction to Enthalpy 0.170977 Eh
Thermal correction to Gibbs Free Energy 0.107639 Eh
Sum of electronic and zero-point Energies -1328.465654 Eh
Sum of electronic and thermal Energies -1328.448844 Eh
Sum of electronic and thermal Enthalpies -1328.447900 Eh
Sum of electronic and thermal Free Energies -1328.511238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4994 -1.0186 -2.7572 4.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1800 -111.4214 -104.7724 5.2263 0.1719 3.4804

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