GENERAL INFO

Title: 000288320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN2O2
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: -1066.33387221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6451 1.7921 0.0002 3.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0125 -89.6974 -88.8451 -17.0012 -0.0007 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1066.33386913 Eh
Zero-point correction 0.146544 Eh
Thermal correction to Energy 0.157574 Eh
Thermal correction to Enthalpy 0.158518 Eh
Thermal correction to Gibbs Free Energy 0.109345 Eh
Sum of electronic and zero-point Energies -1066.187326 Eh
Sum of electronic and thermal Energies -1066.176295 Eh
Sum of electronic and thermal Enthalpies -1066.175351 Eh
Sum of electronic and thermal Free Energies -1066.224524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6875 1.7280 0.0002 3.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0307 -88.8913 -88.8449 -16.5015 -0.0006 -0.0007

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