GENERAL INFO

Title: 000143923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 O 1
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: -1032.84983503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4835 -2.1209 0.2784 2.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6894 -90.5273 -94.4240 8.8759 -0.0088 0.0635

JOB |

Energies

Energy Value Units
SCF Done: -1032.84979177 Eh
Zero-point correction 0.215087 Eh
Thermal correction to Energy 0.229595 Eh
Thermal correction to Enthalpy 0.230539 Eh
Thermal correction to Gibbs Free Energy 0.172205 Eh
Sum of electronic and zero-point Energies -1032.634704 Eh
Sum of electronic and thermal Energies -1032.620197 Eh
Sum of electronic and thermal Enthalpies -1032.619253 Eh
Sum of electronic and thermal Free Energies -1032.677587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3787 2.1890 0.2896 2.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6578 -90.7023 -94.4321 9.3023 0.0671 -0.1267

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