GENERAL INFO

Title: 000054590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Cl 1 N 2 O 3
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: -1146.19609709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4140 -0.8116 0.0277 4.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1356 -104.4067 -96.4412 1.1512 0.6172 7.9050

JOB |

Energies

Energy Value Units
SCF Done: -1146.19596758 Eh
Zero-point correction 0.239897 Eh
Thermal correction to Energy 0.254897 Eh
Thermal correction to Enthalpy 0.255841 Eh
Thermal correction to Gibbs Free Energy 0.195535 Eh
Sum of electronic and zero-point Energies -1145.956071 Eh
Sum of electronic and thermal Energies -1145.941070 Eh
Sum of electronic and thermal Enthalpies -1145.940126 Eh
Sum of electronic and thermal Free Energies -1146.000432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3736 -1.0021 -0.0963 4.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5661 -106.9806 -94.0678 -1.4374 0.5014 -6.0033

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