GENERAL INFO

Title: 000247900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150925
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: -1013.45075085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6201 -0.8467 0.0003 2.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6042 -82.0865 -85.7724 9.8911 -0.0009 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1013.45073234 Eh
Zero-point correction 0.175054 Eh
Thermal correction to Energy 0.187056 Eh
Thermal correction to Enthalpy 0.188001 Eh
Thermal correction to Gibbs Free Energy 0.135709 Eh
Sum of electronic and zero-point Energies -1013.275678 Eh
Sum of electronic and thermal Energies -1013.263676 Eh
Sum of electronic and thermal Enthalpies -1013.262732 Eh
Sum of electronic and thermal Free Energies -1013.315024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5561 -1.0233 -0.0003 2.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9007 -81.0471 -85.7717 -10.1000 -0.0010 0.0009

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