GENERAL INFO

Title: 000270657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN2O2
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: -1068.73911498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4938 -3.4061 0.5980 3.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5766 -85.7678 -92.6708 -16.5712 -2.1439 -3.2076

JOB |

Energies

Energy Value Units
SCF Done: -1068.73911403 Eh
Zero-point correction 0.192148 Eh
Thermal correction to Energy 0.206115 Eh
Thermal correction to Enthalpy 0.207059 Eh
Thermal correction to Gibbs Free Energy 0.149015 Eh
Sum of electronic and zero-point Energies -1068.546966 Eh
Sum of electronic and thermal Energies -1068.532999 Eh
Sum of electronic and thermal Enthalpies -1068.532055 Eh
Sum of electronic and thermal Free Energies -1068.590099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7046 -3.3008 0.9012 3.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5471 -84.8206 -92.0709 -18.7115 -0.4506 -3.4650

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