GENERAL INFO

Title: 000097216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63724
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: -1032.85308431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0569 -2.1406 -0.5187 2.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5086 -89.7163 -93.0510 7.6722 -3.2253 4.2115

JOB |

Energies

Energy Value Units
SCF Done: -1032.85313184 Eh
Zero-point correction 0.215803 Eh
Thermal correction to Energy 0.230426 Eh
Thermal correction to Enthalpy 0.231371 Eh
Thermal correction to Gibbs Free Energy 0.169815 Eh
Sum of electronic and zero-point Energies -1032.637329 Eh
Sum of electronic and thermal Energies -1032.622705 Eh
Sum of electronic and thermal Enthalpies -1032.621761 Eh
Sum of electronic and thermal Free Energies -1032.683317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2171 2.0989 0.6341 2.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0366 -89.5005 -92.5859 -9.5914 2.8424 3.9558

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