GENERAL INFO

Title: 000143074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -974.171069917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9024 0.4200 -0.0006 1.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6935 -79.2628 -79.6090 -18.1102 0.0038 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -974.171122301 Eh
Zero-point correction 0.146909 Eh
Thermal correction to Energy 0.158257 Eh
Thermal correction to Enthalpy 0.159202 Eh
Thermal correction to Gibbs Free Energy 0.109103 Eh
Sum of electronic and zero-point Energies -974.024213 Eh
Sum of electronic and thermal Energies -974.012865 Eh
Sum of electronic and thermal Enthalpies -974.011921 Eh
Sum of electronic and thermal Free Energies -974.062020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8173 0.7017 -0.0006 1.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1953 -84.6704 -79.6094 -15.7376 0.0037 0.0007

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