GENERAL INFO

Title: 000077591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58664
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: -934.834432444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7671 1.9081 -0.0051 6.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6198 -66.8169 -70.9786 0.8997 -0.0163 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -934.834385851 Eh
Zero-point correction 0.117560 Eh
Thermal correction to Energy 0.126592 Eh
Thermal correction to Enthalpy 0.127536 Eh
Thermal correction to Gibbs Free Energy 0.082935 Eh
Sum of electronic and zero-point Energies -934.716826 Eh
Sum of electronic and thermal Energies -934.707794 Eh
Sum of electronic and thermal Enthalpies -934.706850 Eh
Sum of electronic and thermal Free Energies -934.751450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3826 2.8153 -0.0038 6.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7183 -65.7457 -70.9773 0.7575 -0.0168 0.0030

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