GENERAL INFO

Title: 000011921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -934.841223378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6360 1.0196 1.5579 5.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3817 -69.8411 -73.0167 2.6097 1.8863 4.0982

JOB |

Energies

Energy Value Units
SCF Done: -934.841220701 Eh
Zero-point correction 0.118895 Eh
Thermal correction to Energy 0.128531 Eh
Thermal correction to Enthalpy 0.129475 Eh
Thermal correction to Gibbs Free Energy 0.081938 Eh
Sum of electronic and zero-point Energies -934.722325 Eh
Sum of electronic and thermal Energies -934.712690 Eh
Sum of electronic and thermal Enthalpies -934.711746 Eh
Sum of electronic and thermal Free Energies -934.759283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0705 -4.0968 1.3712 5.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6450 -73.2758 -71.9811 -0.3684 -3.6065 -2.4498

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