GENERAL INFO

Title: 000214757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClNO3
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: -1245.56707632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3679 -1.2540 0.3612 5.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4102 -112.8398 -110.4446 5.7431 -4.4481 -5.1130

JOB |

Energies

Energy Value Units
SCF Done: -1245.56703909 Eh
Zero-point correction 0.290045 Eh
Thermal correction to Energy 0.309954 Eh
Thermal correction to Enthalpy 0.310898 Eh
Thermal correction to Gibbs Free Energy 0.236712 Eh
Sum of electronic and zero-point Energies -1245.276994 Eh
Sum of electronic and thermal Energies -1245.257085 Eh
Sum of electronic and thermal Enthalpies -1245.256141 Eh
Sum of electronic and thermal Free Energies -1245.330327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2179 -1.6258 -0.8064 5.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1827 -112.3673 -109.1117 -6.7655 -2.9430 4.9504

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