GENERAL INFO

Title: 000284936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179514
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: -1066.24828627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0696 0.9792 0.0001 5.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9192 -88.0453 -89.0691 -16.8351 -0.0071 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1066.24832421 Eh
Zero-point correction 0.145198 Eh
Thermal correction to Energy 0.157342 Eh
Thermal correction to Enthalpy 0.158286 Eh
Thermal correction to Gibbs Free Energy 0.105384 Eh
Sum of electronic and zero-point Energies -1066.103126 Eh
Sum of electronic and thermal Energies -1066.090983 Eh
Sum of electronic and thermal Enthalpies -1066.090038 Eh
Sum of electronic and thermal Free Energies -1066.142940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9942 -1.3116 0.0014 5.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1477 -90.4249 -89.0699 15.9481 0.0004 0.0029

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