GENERAL INFO

Title: 000055260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37184
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: -821.701646254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4834 -4.1143 -0.0005 4.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2799 -58.3050 -61.2394 6.0826 0.0020 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -821.701662171 Eh
Zero-point correction 0.107980 Eh
Thermal correction to Energy 0.116421 Eh
Thermal correction to Enthalpy 0.117365 Eh
Thermal correction to Gibbs Free Energy 0.073944 Eh
Sum of electronic and zero-point Energies -821.593682 Eh
Sum of electronic and thermal Energies -821.585241 Eh
Sum of electronic and thermal Enthalpies -821.584297 Eh
Sum of electronic and thermal Free Energies -821.627719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9185 3.6714 0.0005 4.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9033 -61.3129 -61.2398 -1.8999 -0.0021 -0.0004

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