GENERAL INFO

Title: 000219906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO3
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: -1241.99065547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5109 -2.7195 0.6095 3.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6737 -124.4025 -112.6600 -7.4275 -3.8878 3.2624

JOB |

Energies

Energy Value Units
SCF Done: -1241.99063985 Eh
Zero-point correction 0.223106 Eh
Thermal correction to Energy 0.240200 Eh
Thermal correction to Enthalpy 0.241145 Eh
Thermal correction to Gibbs Free Energy 0.176532 Eh
Sum of electronic and zero-point Energies -1241.767534 Eh
Sum of electronic and thermal Energies -1241.750439 Eh
Sum of electronic and thermal Enthalpies -1241.749495 Eh
Sum of electronic and thermal Free Energies -1241.814108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7584 -2.6378 0.0319 3.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3266 -123.4883 -112.5512 -11.1689 -0.0916 -0.1182

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