GENERAL INFO

Title: 000232372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139226
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: -1068.69894599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7509 -0.5568 2.2098 4.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1319 -80.0875 -92.6694 -0.3874 0.0219 3.7410

JOB |

Energies

Energy Value Units
SCF Done: -1068.69895864 Eh
Zero-point correction 0.191094 Eh
Thermal correction to Energy 0.205366 Eh
Thermal correction to Enthalpy 0.206310 Eh
Thermal correction to Gibbs Free Energy 0.147466 Eh
Sum of electronic and zero-point Energies -1068.507864 Eh
Sum of electronic and thermal Energies -1068.493592 Eh
Sum of electronic and thermal Enthalpies -1068.492648 Eh
Sum of electronic and thermal Free Energies -1068.551493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8475 0.2223 -2.0998 4.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8946 -79.1134 -93.3492 0.2392 -0.4122 1.0162

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