GENERAL INFO

Title: 000221796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2O2
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: -1106.80535359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0858 -5.5847 1.4693 6.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8080 -81.4611 -97.6885 2.4190 -10.9628 1.8153

JOB |

Energies

Energy Value Units
SCF Done: -1106.80536232 Eh
Zero-point correction 0.195676 Eh
Thermal correction to Energy 0.211164 Eh
Thermal correction to Enthalpy 0.212109 Eh
Thermal correction to Gibbs Free Energy 0.150327 Eh
Sum of electronic and zero-point Energies -1106.609686 Eh
Sum of electronic and thermal Energies -1106.594198 Eh
Sum of electronic and thermal Enthalpies -1106.593254 Eh
Sum of electronic and thermal Free Energies -1106.655035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7620 2.6979 -1.5464 6.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7823 -93.9548 -97.2149 -15.6631 8.2829 7.5690

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