GENERAL INFO

Title: 000230305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140919
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: -1013.43341932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4331 -0.9976 0.3681 1.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9608 -86.2354 -79.0483 0.8136 2.5506 0.5216

JOB |

Energies

Energy Value Units
SCF Done: -1013.43342960 Eh
Zero-point correction 0.172871 Eh
Thermal correction to Energy 0.186241 Eh
Thermal correction to Enthalpy 0.187185 Eh
Thermal correction to Gibbs Free Energy 0.131885 Eh
Sum of electronic and zero-point Energies -1013.260559 Eh
Sum of electronic and thermal Energies -1013.247189 Eh
Sum of electronic and thermal Enthalpies -1013.246245 Eh
Sum of electronic and thermal Free Energies -1013.301544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2207 1.2075 -0.4865 1.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4225 -85.7889 -79.3066 1.2871 -2.7091 1.5763

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