GENERAL INFO

Title: 000290730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182414
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: -974.179789007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0279 -2.4865 -0.6813 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0663 -77.7059 -70.9327 2.5443 -1.9789 3.5336

JOB |

Energies

Energy Value Units
SCF Done: -974.179775376 Eh
Zero-point correction 0.146524 Eh
Thermal correction to Energy 0.158140 Eh
Thermal correction to Enthalpy 0.159084 Eh
Thermal correction to Gibbs Free Energy 0.107116 Eh
Sum of electronic and zero-point Energies -974.033251 Eh
Sum of electronic and thermal Energies -974.021636 Eh
Sum of electronic and thermal Enthalpies -974.020691 Eh
Sum of electronic and thermal Free Energies -974.072659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5768 2.4911 0.3293 2.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1830 -73.0547 -74.4019 -0.7407 3.7283 -4.0422

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