GENERAL INFO

Title: 000295511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17ClN2O3
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: -1185.55792485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8177 0.3824 0.7746 1.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6883 -113.3217 -104.8473 3.0337 -3.9700 5.2450

JOB |

Energies

Energy Value Units
SCF Done: -1185.55791256 Eh
Zero-point correction 0.271941 Eh
Thermal correction to Energy 0.288187 Eh
Thermal correction to Enthalpy 0.289132 Eh
Thermal correction to Gibbs Free Energy 0.227905 Eh
Sum of electronic and zero-point Energies -1185.285971 Eh
Sum of electronic and thermal Energies -1185.269725 Eh
Sum of electronic and thermal Enthalpies -1185.268781 Eh
Sum of electronic and thermal Free Energies -1185.330008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9233 0.1353 -0.7381 1.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8567 -112.9512 -104.5556 4.3389 -3.0183 -6.2783

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