GENERAL INFO

Title: 000230302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140920
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: -1066.32387055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9266 -2.2460 0.7067 2.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6604 -91.6473 -89.1687 2.3525 0.9756 1.2481

JOB |

Energies

Energy Value Units
SCF Done: -1066.32386498 Eh
Zero-point correction 0.147335 Eh
Thermal correction to Energy 0.159170 Eh
Thermal correction to Enthalpy 0.160114 Eh
Thermal correction to Gibbs Free Energy 0.107015 Eh
Sum of electronic and zero-point Energies -1066.176530 Eh
Sum of electronic and thermal Energies -1066.164695 Eh
Sum of electronic and thermal Enthalpies -1066.163751 Eh
Sum of electronic and thermal Free Energies -1066.216850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5770 -2.4636 0.0019 2.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9136 -93.3096 -88.8237 2.4789 -0.0131 0.0018

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