GENERAL INFO

Title: 000239929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152862
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: -1013.43741108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7669 1.0561 0.0195 1.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7951 -84.9249 -83.4896 1.7082 -3.9747 -0.4752

JOB |

Energies

Energy Value Units
SCF Done: -1013.43736161 Eh
Zero-point correction 0.175375 Eh
Thermal correction to Energy 0.187914 Eh
Thermal correction to Enthalpy 0.188858 Eh
Thermal correction to Gibbs Free Energy 0.134855 Eh
Sum of electronic and zero-point Energies -1013.261986 Eh
Sum of electronic and thermal Energies -1013.249447 Eh
Sum of electronic and thermal Enthalpies -1013.248503 Eh
Sum of electronic and thermal Free Energies -1013.302507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7907 -0.7143 0.7543 1.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8671 -83.3805 -84.4760 4.4079 1.8844 0.7335

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