GENERAL INFO

Title: 000246004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClN2O2
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: -952.196562447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9875 -3.5620 0.5953 5.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8659 -83.3896 -70.4873 7.9529 -0.5784 -0.5440

JOB |

Energies

Energy Value Units
SCF Done: -952.196574411 Eh
Zero-point correction 0.130746 Eh
Thermal correction to Energy 0.141303 Eh
Thermal correction to Enthalpy 0.142247 Eh
Thermal correction to Gibbs Free Energy 0.093658 Eh
Sum of electronic and zero-point Energies -952.065828 Eh
Sum of electronic and thermal Energies -952.055272 Eh
Sum of electronic and thermal Enthalpies -952.054328 Eh
Sum of electronic and thermal Free Energies -952.102916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4834 -4.7281 -0.6483 5.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1443 -75.6668 -70.4809 -9.3480 -0.3685 0.5795

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