GENERAL INFO

Title: 000251501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClNO2
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: -934.840391772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0811 -0.0228 -3.2531 3.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9596 -65.2656 -71.9187 -0.0520 -8.5451 -0.0157

JOB |

Energies

Energy Value Units
SCF Done: -934.840385499 Eh
Zero-point correction 0.118390 Eh
Thermal correction to Energy 0.128251 Eh
Thermal correction to Enthalpy 0.129196 Eh
Thermal correction to Gibbs Free Energy 0.080188 Eh
Sum of electronic and zero-point Energies -934.721996 Eh
Sum of electronic and thermal Energies -934.712134 Eh
Sum of electronic and thermal Enthalpies -934.711190 Eh
Sum of electronic and thermal Free Energies -934.760197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9353 0.0228 3.2980 3.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8194 -65.2658 -72.3420 0.0424 10.1307 -0.0060

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