GENERAL INFO

Title: 000264910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O2
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: -1067.44487141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4804 0.7935 0.3479 3.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4212 -96.2742 -87.0865 8.8187 3.8140 -9.5733

JOB |

Energies

Energy Value Units
SCF Done: -1067.44485216 Eh
Zero-point correction 0.165216 Eh
Thermal correction to Energy 0.178291 Eh
Thermal correction to Enthalpy 0.179235 Eh
Thermal correction to Gibbs Free Energy 0.123882 Eh
Sum of electronic and zero-point Energies -1067.279636 Eh
Sum of electronic and thermal Energies -1067.266562 Eh
Sum of electronic and thermal Enthalpies -1067.265617 Eh
Sum of electronic and thermal Free Energies -1067.320971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5299 0.6199 0.1355 3.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8052 -97.0769 -84.7988 9.7647 3.1676 -7.7243

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