GENERAL INFO

Title: 000292934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNO2
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: -1013.37905916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2580 -3.7506 0.6059 5.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1128 -77.5117 -86.1718 2.5526 1.6269 -2.1157

JOB |

Energies

Energy Value Units
SCF Done: -1013.37906962 Eh
Zero-point correction 0.173118 Eh
Thermal correction to Energy 0.186308 Eh
Thermal correction to Enthalpy 0.187252 Eh
Thermal correction to Gibbs Free Energy 0.131342 Eh
Sum of electronic and zero-point Energies -1013.205952 Eh
Sum of electronic and thermal Energies -1013.192762 Eh
Sum of electronic and thermal Enthalpies -1013.191818 Eh
Sum of electronic and thermal Free Energies -1013.247728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5686 3.3944 -0.4123 5.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1893 -77.7948 -86.0055 -3.2527 -2.4559 -1.9495

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