GENERAL INFO

Title: 000105226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 1 O 4
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: -1281.36856103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6635 3.9002 0.2532 3.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9025 -129.9025 -112.4846 20.2625 -0.0786 -1.2570

JOB |

Energies

Energy Value Units
SCF Done: -1281.36855899 Eh
Zero-point correction 0.263125 Eh
Thermal correction to Energy 0.281826 Eh
Thermal correction to Enthalpy 0.282770 Eh
Thermal correction to Gibbs Free Energy 0.215933 Eh
Sum of electronic and zero-point Energies -1281.105434 Eh
Sum of electronic and thermal Energies -1281.086733 Eh
Sum of electronic and thermal Enthalpies -1281.085789 Eh
Sum of electronic and thermal Free Energies -1281.152626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6369 -3.8967 0.3548 3.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7838 -131.6948 -112.2483 20.5604 -0.0534 0.1548

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