GENERAL INFO

Title: 000057483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 1 O 2
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: -1127.52432433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8133 -0.6820 -0.9383 3.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6188 -93.6250 -101.7552 6.4852 -0.4938 3.4763

JOB |

Energies

Energy Value Units
SCF Done: -1127.52433396 Eh
Zero-point correction 0.191073 Eh
Thermal correction to Energy 0.205356 Eh
Thermal correction to Enthalpy 0.206300 Eh
Thermal correction to Gibbs Free Energy 0.147686 Eh
Sum of electronic and zero-point Energies -1127.333261 Eh
Sum of electronic and thermal Energies -1127.318978 Eh
Sum of electronic and thermal Enthalpies -1127.318034 Eh
Sum of electronic and thermal Free Energies -1127.376647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8232 -0.6574 0.9151 3.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3943 -94.5038 -100.6578 -6.4352 0.3856 -4.1801

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