GENERAL INFO

Title: 000207444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1259.20082101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3078 -3.7945 1.8324 4.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7954 -105.7602 -110.0687 4.8031 2.7960 -4.3003

JOB |

Energies

Energy Value Units
SCF Done: -1259.20082287 Eh
Zero-point correction 0.235195 Eh
Thermal correction to Energy 0.252218 Eh
Thermal correction to Enthalpy 0.253162 Eh
Thermal correction to Gibbs Free Energy 0.187899 Eh
Sum of electronic and zero-point Energies -1258.965628 Eh
Sum of electronic and thermal Energies -1258.948605 Eh
Sum of electronic and thermal Enthalpies -1258.947660 Eh
Sum of electronic and thermal Free Energies -1259.012924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5392 4.0123 0.9991 4.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1202 -104.6992 -111.5093 7.4658 -3.0482 3.4678

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