GENERAL INFO

Title: 000028850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 1 N 1 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: -1244.39458713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5229 -0.6638 0.2615 1.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5279 -117.3056 -114.9964 -2.4877 1.0336 1.0726

JOB |

Energies

Energy Value Units
SCF Done: -1244.39455593 Eh
Zero-point correction 0.266562 Eh
Thermal correction to Energy 0.285773 Eh
Thermal correction to Enthalpy 0.286717 Eh
Thermal correction to Gibbs Free Energy 0.213970 Eh
Sum of electronic and zero-point Energies -1244.127994 Eh
Sum of electronic and thermal Energies -1244.108783 Eh
Sum of electronic and thermal Enthalpies -1244.107839 Eh
Sum of electronic and thermal Free Energies -1244.180586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5402 0.6734 0.0450 1.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8997 -117.6649 -114.5966 -1.8059 -0.0255 -0.2677

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