GENERAL INFO

Title: 000080676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 1 O 1
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: -821.727824517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2342 0.5420 0.0023 3.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4648 -56.8916 -64.2174 0.4575 0.0101 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -821.727851028 Eh
Zero-point correction 0.109268 Eh
Thermal correction to Energy 0.117640 Eh
Thermal correction to Enthalpy 0.118584 Eh
Thermal correction to Gibbs Free Energy 0.076305 Eh
Sum of electronic and zero-point Energies -821.618583 Eh
Sum of electronic and thermal Energies -821.610211 Eh
Sum of electronic and thermal Enthalpies -821.609267 Eh
Sum of electronic and thermal Free Energies -821.651546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1731 -0.8269 0.0023 3.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3933 -56.7877 -64.2170 1.6241 -0.0108 0.0000

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