GENERAL INFO

Title: 000292358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN2O2
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: -1029.43892595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2097 0.1463 0.0305 1.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2764 -80.2255 -83.2763 -6.2825 -0.4242 0.3289

JOB |

Energies

Energy Value Units
SCF Done: -1029.43896871 Eh
Zero-point correction 0.162997 Eh
Thermal correction to Energy 0.176307 Eh
Thermal correction to Enthalpy 0.177251 Eh
Thermal correction to Gibbs Free Energy 0.122169 Eh
Sum of electronic and zero-point Energies -1029.275972 Eh
Sum of electronic and thermal Energies -1029.262661 Eh
Sum of electronic and thermal Enthalpies -1029.261717 Eh
Sum of electronic and thermal Free Energies -1029.316800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1890 -0.2670 0.0192 1.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7565 -78.9482 -83.3022 6.6650 -0.0154 0.0092

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