GENERAL INFO

Title: 000252793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNO2
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: -974.102767196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3452 -1.1496 0.0000 3.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8348 -71.0268 -76.9745 8.9199 -0.0017 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -974.102711272 Eh
Zero-point correction 0.144945 Eh
Thermal correction to Energy 0.156554 Eh
Thermal correction to Enthalpy 0.157498 Eh
Thermal correction to Gibbs Free Energy 0.106132 Eh
Sum of electronic and zero-point Energies -973.957767 Eh
Sum of electronic and thermal Energies -973.946157 Eh
Sum of electronic and thermal Enthalpies -973.945213 Eh
Sum of electronic and thermal Free Energies -973.996580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3981 -0.9811 0.0000 3.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8275 -70.2851 -76.9737 -8.3666 -0.0009 0.0002

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