GENERAL INFO

Title: 000260205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159686
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: -1013.44685055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9059 -0.1395 -1.3089 1.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4228 -93.0677 -82.5696 -3.3362 -0.4680 5.2680

JOB |

Energies

Energy Value Units
SCF Done: -1013.44682240 Eh
Zero-point correction 0.175212 Eh
Thermal correction to Energy 0.188285 Eh
Thermal correction to Enthalpy 0.189229 Eh
Thermal correction to Gibbs Free Energy 0.132807 Eh
Sum of electronic and zero-point Energies -1013.271611 Eh
Sum of electronic and thermal Energies -1013.258538 Eh
Sum of electronic and thermal Enthalpies -1013.257594 Eh
Sum of electronic and thermal Free Energies -1013.314015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8071 0.5817 1.2502 1.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6811 -87.3879 -84.3123 11.0304 -2.3881 5.7547

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