GENERAL INFO

Title: 000225325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134720
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: -1013.43095962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3158 0.8729 0.2968 3.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6692 -84.4979 -85.4536 8.9076 8.9514 0.9122

JOB |

Energies

Energy Value Units
SCF Done: -1013.43091883 Eh
Zero-point correction 0.173787 Eh
Thermal correction to Energy 0.187098 Eh
Thermal correction to Enthalpy 0.188042 Eh
Thermal correction to Gibbs Free Energy 0.131452 Eh
Sum of electronic and zero-point Energies -1013.257132 Eh
Sum of electronic and thermal Energies -1013.243821 Eh
Sum of electronic and thermal Enthalpies -1013.242877 Eh
Sum of electronic and thermal Free Energies -1013.299466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1281 -1.4255 0.1713 3.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6547 -79.2431 -85.7673 -14.3991 0.1828 0.3665

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