GENERAL INFO

Title: 000299908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187704
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: -934.941002108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8920 -0.5553 0.1345 1.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5546 -74.5424 -73.5003 -5.6966 2.5477 -0.2551

JOB |

Energies

Energy Value Units
SCF Done: -934.940996054 Eh
Zero-point correction 0.119389 Eh
Thermal correction to Energy 0.129385 Eh
Thermal correction to Enthalpy 0.130329 Eh
Thermal correction to Gibbs Free Energy 0.082168 Eh
Sum of electronic and zero-point Energies -934.821607 Eh
Sum of electronic and thermal Energies -934.811611 Eh
Sum of electronic and thermal Enthalpies -934.810667 Eh
Sum of electronic and thermal Free Energies -934.858828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6992 0.7957 0.0076 1.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8978 -69.4084 -73.7017 -12.4050 -0.0398 -0.0312

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