GENERAL INFO

Title: 000272537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171168
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: -1067.45841589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 -1.9383 -0.7191 2.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5411 -85.9639 -85.1862 -3.5088 -0.5466 -2.2282

JOB |

Energies

Energy Value Units
SCF Done: -1067.45844908 Eh
Zero-point correction 0.169105 Eh
Thermal correction to Energy 0.181706 Eh
Thermal correction to Enthalpy 0.182650 Eh
Thermal correction to Gibbs Free Energy 0.128522 Eh
Sum of electronic and zero-point Energies -1067.289345 Eh
Sum of electronic and thermal Energies -1067.276743 Eh
Sum of electronic and thermal Enthalpies -1067.275799 Eh
Sum of electronic and thermal Free Energies -1067.329927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2029 2.0214 -0.4417 2.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6568 -86.4153 -84.6386 -4.5838 0.2332 2.1294

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