GENERAL INFO

Title: 000222443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2O3
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: -1103.35489876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8858 -3.6452 -0.2438 3.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7380 -99.5720 -87.7145 9.6178 -0.4644 -2.1336

JOB |

Energies

Energy Value Units
SCF Done: -1103.35487454 Eh
Zero-point correction 0.145000 Eh
Thermal correction to Energy 0.157454 Eh
Thermal correction to Enthalpy 0.158398 Eh
Thermal correction to Gibbs Free Energy 0.103813 Eh
Sum of electronic and zero-point Energies -1103.209874 Eh
Sum of electronic and thermal Energies -1103.197420 Eh
Sum of electronic and thermal Enthalpies -1103.196476 Eh
Sum of electronic and thermal Free Energies -1103.251062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7801 -3.3112 0.0258 3.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9494 -101.8096 -87.6217 -4.7439 -0.2947 0.0087

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